4-bromo-3-[(1-cyclopropyl-5-methylpyrrolidin-3-yl)sulfamoyl]-5-methylbenzoic acid

C16H21BrN2O4S — CID 166213021

IUPAC4-bromo-3-[(1-cyclopropyl-5-methylpyrrolidin-3-yl)sulfamoyl]-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)NC2CC(C)N(C3CC3)C2)c1Br
InChIInChI=1S/C16H21BrN2O4S/c1-9-5-11(16(20)21)7-14(15(9)17)24(22,23)18-12-6-10(2)19(8-12)13-3-4-13/h5,7,10,12-13,18H,3-4,6,8H2,1-2H3,(H,20,21)
InChIKeyGOWUCBBXUVEMDV-UHFFFAOYSA-N
MW417.33 g/mol
LogP2.36
Rot. Bonds5

About 4-bromo-3-[(1-cyclopropyl-5-methylpyrrolidin-3-yl)sulfamoyl]-5-methylbenzoic acid

4-bromo-3-[(1-cyclopropyl-5-methylpyrrolidin-3-yl)sulfamoyl]-5-methylbenzoic acid (PubChem CID 166213021) has the molecular formula C16H21BrN2O4S and a molecular weight of 417.33 g/mol. Its IUPAC name is 4-bromo-3-[(1-cyclopropyl-5-methylpyrrolidin-3-yl)sulfamoyl]-5-methylbenzoic acid.

Molecular Properties

Compound Name4-bromo-3-[(1-cyclopropyl-5-methylpyrrolidin-3-yl)sulfamoyl]-5-methylbenzoic acid
PubChem CID166213021
Molecular FormulaC16H21BrN2O4S
Molecular Weight417.33 g/mol
Exact Mass416.04
IUPAC Name4-bromo-3-[(1-cyclopropyl-5-methylpyrrolidin-3-yl)sulfamoyl]-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)NC2CC(C)N(C3CC3)C2)c1Br
InChIInChI=1S/C16H21BrN2O4S/c1-9-5-11(16(20)21)7-14(15(9)17)24(22,23)18-12-6-10(2)19(8-12)13-3-4-13/h5,7,10,12-13,18H,3-4,6,8H2,1-2H3,(H,20,21)
InChIKeyGOWUCBBXUVEMDV-UHFFFAOYSA-N
XLogP2.36
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.33
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-Bromo-2-fluoro-3-[(1-methylpyrrolidin-3-yl)sulfamoyl]benzoic acid
CID 61465047
2-Fluoro-3-methyl-5-[(1-methylpyrrolidin-3-yl)sulfamoyl]benzoic acid
CID 81426517
4-Bromo-3-(3-fluoropropylsulfamoyl)-5-methylbenzoic acid
CID 114266946
4-Bromo-3-(diethylsulfamoyl)-5-methylbenzoic acid
CID 11210273
4-Bromo-3-[2-(diethylamino)ethylsulfamoyl]benzoic acid
CID 28829400
4-Bromo-3-[3-(dimethylamino)propylsulfamoyl]benzoic acid
CID 28829404
4-Bromo-3-[2-(dimethylamino)ethylsulfamoyl]benzoic acid
CID 28829406
4-Bromo-3-(pentan-2-ylsulfamoyl)benzoic acid
CID 43084516
4-Bromo-3-(2-carbamoylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 43089306
4-Bromo-3-[cyclopentyl(methyl)sulfamoyl]benzoic acid
CID 43213256
2-Bromo-5-[(1-methylpiperidin-4-yl)sulfamoyl]benzoic acid
CID 43215762
4-Bromo-3-[(1-methylpiperidin-4-yl)sulfamoyl]benzoic acid
CID 43215768

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(1-cyclopropyl-5-methylpyrrolidin-3-yl)sulfamoyl]-5-methylbenzoic acid?
The IUPAC name of 4-bromo-3-[(1-cyclopropyl-5-methylpyrrolidin-3-yl)sulfamoyl]-5-methylbenzoic acid (CID 166213021) is 4-bromo-3-[(1-cyclopropyl-5-methylpyrrolidin-3-yl)sulfamoyl]-5-methylbenzoic acid.
What is the SMILES notation for 4-bromo-3-[(1-cyclopropyl-5-methylpyrrolidin-3-yl)sulfamoyl]-5-methylbenzoic acid?
The canonical SMILES for 4-bromo-3-[(1-cyclopropyl-5-methylpyrrolidin-3-yl)sulfamoyl]-5-methylbenzoic acid is Cc1cc(C(=O)O)cc(S(=O)(=O)NC2CC(C)N(C3CC3)C2)c1Br.
What is the InChIKey of 4-bromo-3-[(1-cyclopropyl-5-methylpyrrolidin-3-yl)sulfamoyl]-5-methylbenzoic acid?
The InChIKey is GOWUCBBXUVEMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O4S/c1-9-5-11(16(20)21)7-14(15(9)17)24(22,23)18-12-6-10(2)19(8-12)13-3-4-13/h5,7,10,12-13,18H,3-4,6,8H2,1-2H3,(H,20,21).
What are the key properties of 4-bromo-3-[(1-cyclopropyl-5-methylpyrrolidin-3-yl)sulfamoyl]-5-methylbenzoic acid?
4-bromo-3-[(1-cyclopropyl-5-methylpyrrolidin-3-yl)sulfamoyl]-5-methylbenzoic acid has a molecular weight of 417.33 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(1-cyclopropyl-5-methylpyrrolidin-3-yl)sulfamoyl]-5-methylbenzoic acid is sourced from PubChem (CID 166213021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).