3-[(2-aminocyclohexyl)sulfamoyl]-4-bromobenzoic acid

C13H17BrN2O4S — CID 61404616

IUPAC3-[(2-aminocyclohexyl)sulfamoyl]-4-bromobenzoic acid
SMILESNC1CCCCC1NS(=O)(=O)c1cc(C(=O)O)ccc1Br
InChIInChI=1S/C13H17BrN2O4S/c14-9-6-5-8(13(17)18)7-12(9)21(19,20)16-11-4-2-1-3-10(11)15/h5-7,10-11,16H,1-4,15H2,(H,17,18)
InChIKeyDAUIVWMIMQLQPX-UHFFFAOYSA-N
MW377.26 g/mol
LogP1.70
Rot. Bonds4

About 3-[(2-aminocyclohexyl)sulfamoyl]-4-bromobenzoic acid

3-[(2-aminocyclohexyl)sulfamoyl]-4-bromobenzoic acid (PubChem CID 61404616) has the molecular formula C13H17BrN2O4S and a molecular weight of 377.26 g/mol. Its IUPAC name is 3-[(2-aminocyclohexyl)sulfamoyl]-4-bromobenzoic acid.

Molecular Properties

Compound Name3-[(2-aminocyclohexyl)sulfamoyl]-4-bromobenzoic acid
PubChem CID61404616
Molecular FormulaC13H17BrN2O4S
Molecular Weight377.26 g/mol
Exact Mass376.01
IUPAC Name3-[(2-aminocyclohexyl)sulfamoyl]-4-bromobenzoic acid
SMILESNC1CCCCC1NS(=O)(=O)c1cc(C(=O)O)ccc1Br
InChIInChI=1S/C13H17BrN2O4S/c14-9-6-5-8(13(17)18)7-12(9)21(19,20)16-11-4-2-1-3-10(11)15/h5-7,10-11,16H,1-4,15H2,(H,17,18)
InChIKeyDAUIVWMIMQLQPX-UHFFFAOYSA-N
XLogP1.70
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.26
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-3-[(2-methylcyclopentyl)sulfamoyl]benzoic acid
CID 63281568
4-bromo-3-(oxolan-3-ylsulfamoyl)benzoic acid
CID 80716502
4-bromo-3-[(3-methylcyclopentyl)sulfamoyl]benzoic acid
CID 114543645
N-[(1R,2R)-2-aminocyclohexyl]-2,4-dibromobenzenesulfonamide
CID 93453140
4-fluoro-3-[(2-methylcyclopentyl)sulfamoyl]benzoic acid
CID 63281293
4-methyl-3-[(2-methylcyclopentyl)sulfamoyl]benzoic acid
CID 63277680
N-(2-aminocyclohexyl)-4-bromo-3-chlorobenzamide
CID 81295465
3-fluoro-4-[[(1S,2R)-2-(trifluoromethyl)cyclohexyl]sulfamoyl]benzoic acid
CID 100631857
4-[(2-aminocyclohexyl)amino]benzoic acid
CID 62230691
N-(2-aminocyclopropyl)-2,5-dibromobenzenesulfonamide
CID 43596915
4-bromo-3-[(2-methylpropan-2-yl)oxysulfamoyl]benzoic acid
CID 82720675
3-(3-aminopropylsulfamoyl)-4-bromobenzoic acid
CID 62272961

Frequently Asked Questions

What is the IUPAC name of 3-[(2-aminocyclohexyl)sulfamoyl]-4-bromobenzoic acid?
The IUPAC name of 3-[(2-aminocyclohexyl)sulfamoyl]-4-bromobenzoic acid (CID 61404616) is 3-[(2-aminocyclohexyl)sulfamoyl]-4-bromobenzoic acid.
What is the SMILES notation for 3-[(2-aminocyclohexyl)sulfamoyl]-4-bromobenzoic acid?
The canonical SMILES for 3-[(2-aminocyclohexyl)sulfamoyl]-4-bromobenzoic acid is NC1CCCCC1NS(=O)(=O)c1cc(C(=O)O)ccc1Br.
What is the InChIKey of 3-[(2-aminocyclohexyl)sulfamoyl]-4-bromobenzoic acid?
The InChIKey is DAUIVWMIMQLQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O4S/c14-9-6-5-8(13(17)18)7-12(9)21(19,20)16-11-4-2-1-3-10(11)15/h5-7,10-11,16H,1-4,15H2,(H,17,18).
What are the key properties of 3-[(2-aminocyclohexyl)sulfamoyl]-4-bromobenzoic acid?
3-[(2-aminocyclohexyl)sulfamoyl]-4-bromobenzoic acid has a molecular weight of 377.26 g/mol, XLogP of 1.70, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-aminocyclohexyl)sulfamoyl]-4-bromobenzoic acid is sourced from PubChem (CID 61404616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).