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avosentan

avosentan

CAS: 290815-26-8

Formula: C23H21N5O5S

SMILES: COC1=C(OC2=C(NS(=O)(=O)C3=NC=C(C)C=C3)N=C(N=C2OC)C2=CC=NC=C2)C=CC=C1

IUPAC: N-[6-methoxy-5-(2-methoxyphenoxy)-2-(pyridin-4-yl)pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide

InChI: InChI=1S/C23H21N5O5S/c1-15-8-9-19(25-14-15)34(29,30)28-22-20(33-18-7-5-4-6-17(18)31-2)23(32-3)27-21(26-22)16-10-12-24-13-11-16/h4-14H,1-3H3,(H,26,27,28)

Composition: C (57.61%), H (4.41%), N (14.61%), O (16.68%), S (6.69%)

Molar Mass: 479.51

Atom Count: 55

Heavy Atom Count: 34

Properties
Properties
Common Names avosentan
Aromatic Ring Count 4
Asymmetric Atom Count 0
Exact Mass 479.12633997
Formal Charge 0
FSP3 0.13
Hetero Ring Count 3
Hydrogen Bond Acceptor Count 8
Hydrogen Bond Donor Count 1
InChIKey YBWLTKFZAOSWSM-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 135.8
Topological Polar Surface Area 125.42
Polarizability 49.05
Ring Count 4
Rotatable Bond Count 7

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