1,4-bis(3,4-dimethoxybenzenesulfonyl)-1,4-diazepane

1,4-bis(3,4-dimethoxybenzenesulfonyl)-1,4-diazepane

CAS: 447410-57-3

Formula: C21H28N2O8S2

SMILES: COC1=CC=C(C=C1OC)S(=O)(=O)N1CCCN(CC1)S(=O)(=O)C1=CC=C(OC)C(OC)=C1

IUPAC: 1,4-bis(3,4-dimethoxybenzenesulfonyl)-1,4-diazepane

InChI: InChI=1S/C21H28N2O8S2/c1-28-18-8-6-16(14-20(18)30-3)32(24,25)22-10-5-11-23(13-12-22)33(26,27)17-7-9-19(29-2)21(15-17)31-4/h6-9,14-15H,5,10-13H2,1-4H3

Composition: C (50.39%), H (5.64%), N (5.60%), O (25.57%), S (12.81%)

Molar Mass: 500.58

Atom Count: 61

Heavy Atom Count: 33

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	0
Exact Mass	500.128708218
Formal Charge	0
FSP3	0.43
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	8
Hydrogen Bond Donor Count	0
InChIKey	GJUFPAZNBPFNRI-UHFFFAOYSA-N
Lipinski's Rule of Five
Molar Refractivity	122.8
Topological Polar Surface Area	111.68
Polarizability	49.16
Ring Count	3
Rotatable Bond Count	6

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