5-(azepan-1-ylsulfonyl)-2-bromo-4-chlorobenzoic acid

C13H15BrClNO4S — CID 20506104

IUPAC5-(azepan-1-ylsulfonyl)-2-bromo-4-chlorobenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)N2CCCCCC2)c(Cl)cc1Br
InChIInChI=1S/C13H15BrClNO4S/c14-10-8-11(15)12(7-9(10)13(17)18)21(19,20)16-5-3-1-2-4-6-16/h7-8H,1-6H2,(H,17,18)
InChIKeyCXSVGTJORSMMQH-UHFFFAOYSA-N
MW396.69 g/mol
LogP3.37
Rot. Bonds3

About 5-(azepan-1-ylsulfonyl)-2-bromo-4-chlorobenzoic acid

5-(azepan-1-ylsulfonyl)-2-bromo-4-chlorobenzoic acid (PubChem CID 20506104) has the molecular formula C13H15BrClNO4S and a molecular weight of 396.69 g/mol. Its IUPAC name is 5-(azepan-1-ylsulfonyl)-2-bromo-4-chlorobenzoic acid.

Molecular Properties

Compound Name5-(azepan-1-ylsulfonyl)-2-bromo-4-chlorobenzoic acid
PubChem CID20506104
Molecular FormulaC13H15BrClNO4S
Molecular Weight396.69 g/mol
Exact Mass394.96
IUPAC Name5-(azepan-1-ylsulfonyl)-2-bromo-4-chlorobenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)N2CCCCCC2)c(Cl)cc1Br
InChIInChI=1S/C13H15BrClNO4S/c14-10-8-11(15)12(7-9(10)13(17)18)21(19,20)16-5-3-1-2-4-6-16/h7-8H,1-6H2,(H,17,18)
InChIKeyCXSVGTJORSMMQH-UHFFFAOYSA-N
XLogP3.37
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.69
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-4-chloro-5-(4-methylpiperidin-1-yl)sulfonylbenzoic acid
CID 20506044
5-(azepan-1-ylsulfonyl)-4-chloro-2-methoxybenzoic acid
CID 20506094
3-(azepan-1-ylsulfonyl)-2,5-dichlorobenzoic acid
CID 43419773
2-bromo-5-pyrrolidin-1-ylsulfonylbenzoic acid
CID 796412
5-(azepan-1-ylsulfonyl)-2,4-dimethoxybenzoic acid
CID 20505968
3-(azetidin-1-ylsulfonyl)-2,5-dichlorobenzoic acid
CID 43514529
4-(azocan-1-ylsulfonyl)-5-bromothiophene-2-carboxylic acid
CID 43173264
2,4-dichloro-5-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]sulfonylbenzoic acid
CID 124705019
2-(azepan-1-ylsulfonyl)-4-fluorobenzoic acid
CID 102919377
2,4-dichloro-5-(3-hydroxypyrrolidin-1-yl)sulfonylbenzoic acid
CID 62943175
N-[2-(4-bromopyrazol-1-yl)ethyl]-2,4-dichloro-5-piperidin-1-ylsulfonylbenzamide
CID 19282902
2,4-dichloro-5-piperidin-1-ylsulfonyl-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 1087728

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylsulfonyl)-2-bromo-4-chlorobenzoic acid?
The IUPAC name of 5-(azepan-1-ylsulfonyl)-2-bromo-4-chlorobenzoic acid (CID 20506104) is 5-(azepan-1-ylsulfonyl)-2-bromo-4-chlorobenzoic acid.
What is the SMILES notation for 5-(azepan-1-ylsulfonyl)-2-bromo-4-chlorobenzoic acid?
The canonical SMILES for 5-(azepan-1-ylsulfonyl)-2-bromo-4-chlorobenzoic acid is O=C(O)c1cc(S(=O)(=O)N2CCCCCC2)c(Cl)cc1Br.
What is the InChIKey of 5-(azepan-1-ylsulfonyl)-2-bromo-4-chlorobenzoic acid?
The InChIKey is CXSVGTJORSMMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClNO4S/c14-10-8-11(15)12(7-9(10)13(17)18)21(19,20)16-5-3-1-2-4-6-16/h7-8H,1-6H2,(H,17,18).
What are the key properties of 5-(azepan-1-ylsulfonyl)-2-bromo-4-chlorobenzoic acid?
5-(azepan-1-ylsulfonyl)-2-bromo-4-chlorobenzoic acid has a molecular weight of 396.69 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-ylsulfonyl)-2-bromo-4-chlorobenzoic acid is sourced from PubChem (CID 20506104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).