N-(azepan-4-yl)-3-bromobenzenesulfonamide

C12H17BrN2O2S — CID 107172896

IUPACN-(azepan-4-yl)-3-bromobenzenesulfonamide
SMILESO=S(=O)(NC1CCCNCC1)c1cccc(Br)c1
InChIInChI=1S/C12H17BrN2O2S/c13-10-3-1-5-12(9-10)18(16,17)15-11-4-2-7-14-8-6-11/h1,3,5,9,11,14-15H,2,4,6-8H2
InChIKeyFDRGZNSGZQLNIL-UHFFFAOYSA-N
MW333.25 g/mol
LogP1.87
Rot. Bonds3

About N-(azepan-4-yl)-3-bromobenzenesulfonamide

N-(azepan-4-yl)-3-bromobenzenesulfonamide (PubChem CID 107172896) has the molecular formula C12H17BrN2O2S and a molecular weight of 333.25 g/mol. Its IUPAC name is N-(azepan-4-yl)-3-bromobenzenesulfonamide.

Molecular Properties

Compound NameN-(azepan-4-yl)-3-bromobenzenesulfonamide
PubChem CID107172896
Molecular FormulaC12H17BrN2O2S
Molecular Weight333.25 g/mol
Exact Mass332.02
IUPAC NameN-(azepan-4-yl)-3-bromobenzenesulfonamide
SMILESO=S(=O)(NC1CCCNCC1)c1cccc(Br)c1
InChIInChI=1S/C12H17BrN2O2S/c13-10-3-1-5-12(9-10)18(16,17)15-11-4-2-7-14-8-6-11/h1,3,5,9,11,14-15H,2,4,6-8H2
InChIKeyFDRGZNSGZQLNIL-UHFFFAOYSA-N
XLogP1.87
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N-piperidin-3-ylbenzenesulfonamide
CID 63321214
N-(4-aminocyclohexyl)-3-bromobenzenesulfonamide
CID 62314743
4-[(3-bromophenyl)sulfonylamino]cyclohexane-1-carboxylic acid
CID 60809051
N-piperidin-4-yl-3-piperidin-1-ylsulfonylbenzenesulfonamide
CID 119960493
3-(cyclopentylsulfamoyl)-N-piperidin-3-ylbenzamide
CID 119424342
5-bromo-2-chloro-N-piperidin-4-ylbenzenesulfonamide
CID 119960783
3-chloro-N-piperidin-3-ylbenzenesulfonamide;hydrochloride
CID 119964195
3-bromo-N-(1,4-dioxaspiro[4.5]decan-8-yl)benzenesulfonamide
CID 51121937
3-bromo-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 119968615
3-(4-bromophenyl)sulfonyl-N-cyclohexylbenzenesulfonamide
CID 1356174
4-bromo-3-methyl-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119960505
3-ethylsulfonyl-N-piperidin-3-ylbenzenesulfonamide
CID 119964250

Frequently Asked Questions

What is the IUPAC name of N-(azepan-4-yl)-3-bromobenzenesulfonamide?
The IUPAC name of N-(azepan-4-yl)-3-bromobenzenesulfonamide (CID 107172896) is N-(azepan-4-yl)-3-bromobenzenesulfonamide.
What is the SMILES notation for N-(azepan-4-yl)-3-bromobenzenesulfonamide?
The canonical SMILES for N-(azepan-4-yl)-3-bromobenzenesulfonamide is O=S(=O)(NC1CCCNCC1)c1cccc(Br)c1.
What is the InChIKey of N-(azepan-4-yl)-3-bromobenzenesulfonamide?
The InChIKey is FDRGZNSGZQLNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2S/c13-10-3-1-5-12(9-10)18(16,17)15-11-4-2-7-14-8-6-11/h1,3,5,9,11,14-15H,2,4,6-8H2.
What are the key properties of N-(azepan-4-yl)-3-bromobenzenesulfonamide?
N-(azepan-4-yl)-3-bromobenzenesulfonamide has a molecular weight of 333.25 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azepan-4-yl)-3-bromobenzenesulfonamide is sourced from PubChem (CID 107172896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).