1-(4-bromobenzenesulfonyl)-4-methyl-1,4-diazepane

1-(4-bromobenzenesulfonyl)-4-methyl-1,4-diazepane

CAS: 486422-31-5

Formula: C12H17BrN2O2S

SMILES: CN1CCCN(CC1)S(=O)(=O)C1=CC=C(Br)C=C1

IUPAC: 1-(4-bromobenzenesulfonyl)-4-methyl-1,4-diazepane

InChI: InChI=1S/C12H17BrN2O2S/c1-14-7-2-8-15(10-9-14)18(16,17)12-5-3-11(13)4-6-12/h3-6H,2,7-10H2,1H3

Composition: C (43.25%), H (5.14%), Br (23.98%), N (8.41%), O (9.60%), S (9.62%)

Molar Mass: 333.24

Atom Count: 35

Heavy Atom Count: 18

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	332.019412
Formal Charge	0
FSP3	0.5
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
InChIKey	QCAXTVFTVHQJJQ-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	76.55
Topological Polar Surface Area	40.62
Polarizability	30.27
Ring Count	2
Rotatable Bond Count	1

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