2-[[3-[(4-bromophenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoic acid

C21H17BrN2O5S — CID 2876107

IUPAC2-[[3-[(4-bromophenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoic acid
SMILESCc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1S(=O)(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C21H17BrN2O5S/c1-13-6-7-14(20(25)23-18-5-3-2-4-17(18)21(26)27)12-19(13)30(28,29)24-16-10-8-15(22)9-11-16/h2-12,24H,1H3,(H,23,25)(H,26,27)
InChIKeyUMIZGACLAWLSMJ-UHFFFAOYSA-N
MW489.35 g/mol
LogP4.51
Rot. Bonds6

About 2-[[3-[(4-bromophenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoic acid

2-[[3-[(4-bromophenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoic acid (PubChem CID 2876107) has the molecular formula C21H17BrN2O5S and a molecular weight of 489.35 g/mol. Its IUPAC name is 2-[[3-[(4-bromophenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[3-[(4-bromophenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoic acid
PubChem CID2876107
Molecular FormulaC21H17BrN2O5S
Molecular Weight489.35 g/mol
Exact Mass488.00
IUPAC Name2-[[3-[(4-bromophenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoic acid
SMILESCc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1S(=O)(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C21H17BrN2O5S/c1-13-6-7-14(20(25)23-18-5-3-2-4-17(18)21(26)27)12-19(13)30(28,29)24-16-10-8-15(22)9-11-16/h2-12,24H,1H3,(H,23,25)(H,26,27)
InChIKeyUMIZGACLAWLSMJ-UHFFFAOYSA-N
XLogP4.51
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.35
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(4-bromophenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoic acid?
The IUPAC name of 2-[[3-[(4-bromophenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoic acid (CID 2876107) is 2-[[3-[(4-bromophenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[3-[(4-bromophenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoic acid?
The canonical SMILES for 2-[[3-[(4-bromophenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoic acid is Cc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1S(=O)(=O)Nc1ccc(Br)cc1.
What is the InChIKey of 2-[[3-[(4-bromophenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoic acid?
The InChIKey is UMIZGACLAWLSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN2O5S/c1-13-6-7-14(20(25)23-18-5-3-2-4-17(18)21(26)27)12-19(13)30(28,29)24-16-10-8-15(22)9-11-16/h2-12,24H,1H3,(H,23,25)(H,26,27).
What are the key properties of 2-[[3-[(4-bromophenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoic acid?
2-[[3-[(4-bromophenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoic acid has a molecular weight of 489.35 g/mol, XLogP of 4.51, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(4-bromophenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoic acid is sourced from PubChem (CID 2876107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).