5-(azepane-1-carbonyl)-2-bromo-3-chlorobenzenesulfonamide

C13H16BrClN2O3S — CID 81291287

IUPAC5-(azepane-1-carbonyl)-2-bromo-3-chlorobenzenesulfonamide
SMILESNS(=O)(=O)c1cc(C(=O)N2CCCCCC2)cc(Cl)c1Br
InChIInChI=1S/C13H16BrClN2O3S/c14-12-10(15)7-9(8-11(12)21(16,19)20)13(18)17-5-3-1-2-4-6-17/h7-8H,1-6H2,(H2,16,19,20)
InChIKeyBOAJMFLZIJNNJG-UHFFFAOYSA-N
MW395.71 g/mol
LogP2.77
Rot. Bonds2

About 5-(azepane-1-carbonyl)-2-bromo-3-chlorobenzenesulfonamide

5-(azepane-1-carbonyl)-2-bromo-3-chlorobenzenesulfonamide (PubChem CID 81291287) has the molecular formula C13H16BrClN2O3S and a molecular weight of 395.71 g/mol. Its IUPAC name is 5-(azepane-1-carbonyl)-2-bromo-3-chlorobenzenesulfonamide.

Molecular Properties

Compound Name5-(azepane-1-carbonyl)-2-bromo-3-chlorobenzenesulfonamide
PubChem CID81291287
Molecular FormulaC13H16BrClN2O3S
Molecular Weight395.71 g/mol
Exact Mass393.98
IUPAC Name5-(azepane-1-carbonyl)-2-bromo-3-chlorobenzenesulfonamide
SMILESNS(=O)(=O)c1cc(C(=O)N2CCCCCC2)cc(Cl)c1Br
InChIInChI=1S/C13H16BrClN2O3S/c14-12-10(15)7-9(8-11(12)21(16,19)20)13(18)17-5-3-1-2-4-6-17/h7-8H,1-6H2,(H2,16,19,20)
InChIKeyBOAJMFLZIJNNJG-UHFFFAOYSA-N
XLogP2.77
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.71
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-bromo-3,5-dichlorophenyl)-piperidin-1-ylmethanone
CID 50849504
3-bromo-2-methoxy-5-(piperidine-1-carbonyl)benzenesulfonamide
CID 65374549
2,3-dimethyl-5-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 47109363
2-fluoro-3-methyl-5-(piperidine-1-carbonyl)benzenesulfonamide
CID 65373779
azocan-1-yl-(4-bromo-3-chlorophenyl)methanone
CID 80979397
5-(azocane-1-carbonyl)-2-bromobenzenesulfonyl chloride
CID 65372007
5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-bromo-3-chlorobenzenesulfonamide
CID 81292020
2,4-dichloro-5-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 60634969
5-bromo-2-chloro-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 65376099
3-chloro-2-methyl-5-(morpholine-4-carbonyl)benzenesulfonamide
CID 65375991
azocan-1-yl-(3-bromo-4-chlorophenyl)methanone
CID 103841525
2-bromo-5-(pyrrolidine-1-carbonyl)benzenesulfonyl chloride
CID 65366751

Frequently Asked Questions

What is the IUPAC name of 5-(azepane-1-carbonyl)-2-bromo-3-chlorobenzenesulfonamide?
The IUPAC name of 5-(azepane-1-carbonyl)-2-bromo-3-chlorobenzenesulfonamide (CID 81291287) is 5-(azepane-1-carbonyl)-2-bromo-3-chlorobenzenesulfonamide.
What is the SMILES notation for 5-(azepane-1-carbonyl)-2-bromo-3-chlorobenzenesulfonamide?
The canonical SMILES for 5-(azepane-1-carbonyl)-2-bromo-3-chlorobenzenesulfonamide is NS(=O)(=O)c1cc(C(=O)N2CCCCCC2)cc(Cl)c1Br.
What is the InChIKey of 5-(azepane-1-carbonyl)-2-bromo-3-chlorobenzenesulfonamide?
The InChIKey is BOAJMFLZIJNNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClN2O3S/c14-12-10(15)7-9(8-11(12)21(16,19)20)13(18)17-5-3-1-2-4-6-17/h7-8H,1-6H2,(H2,16,19,20).
What are the key properties of 5-(azepane-1-carbonyl)-2-bromo-3-chlorobenzenesulfonamide?
5-(azepane-1-carbonyl)-2-bromo-3-chlorobenzenesulfonamide has a molecular weight of 395.71 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepane-1-carbonyl)-2-bromo-3-chlorobenzenesulfonamide is sourced from PubChem (CID 81291287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).