2-[(4-bromophenyl)methyl-(4-methoxyphenyl)sulfonylamino]-3,5-dimethylbenzoic acid

C23H22BrNO5S — CID 21310857

IUPAC2-[(4-bromophenyl)methyl-(4-methoxyphenyl)sulfonylamino]-3,5-dimethylbenzoic acid
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccc(Br)cc2)c2c(C)cc(C)cc2C(=O)O)cc1
InChIInChI=1S/C23H22BrNO5S/c1-15-12-16(2)22(21(13-15)23(26)27)25(14-17-4-6-18(24)7-5-17)31(28,29)20-10-8-19(30-3)9-11-20/h4-13H,14H2,1-3H3,(H,26,27)
InChIKeyUUUPLCUQFQABCI-UHFFFAOYSA-N
MW504.40 g/mol
LogP5.17
Rot. Bonds7

About 2-[(4-bromophenyl)methyl-(4-methoxyphenyl)sulfonylamino]-3,5-dimethylbenzoic acid

2-[(4-bromophenyl)methyl-(4-methoxyphenyl)sulfonylamino]-3,5-dimethylbenzoic acid (PubChem CID 21310857) has the molecular formula C23H22BrNO5S and a molecular weight of 504.40 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-(4-methoxyphenyl)sulfonylamino]-3,5-dimethylbenzoic acid.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl-(4-methoxyphenyl)sulfonylamino]-3,5-dimethylbenzoic acid
PubChem CID21310857
Molecular FormulaC23H22BrNO5S
Molecular Weight504.40 g/mol
Exact Mass503.04
IUPAC Name2-[(4-bromophenyl)methyl-(4-methoxyphenyl)sulfonylamino]-3,5-dimethylbenzoic acid
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccc(Br)cc2)c2c(C)cc(C)cc2C(=O)O)cc1
InChIInChI=1S/C23H22BrNO5S/c1-15-12-16(2)22(21(13-15)23(26)27)25(14-17-4-6-18(24)7-5-17)31(28,29)20-10-8-19(30-3)9-11-20/h4-13H,14H2,1-3H3,(H,26,27)
InChIKeyUUUPLCUQFQABCI-UHFFFAOYSA-N
XLogP5.17
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.40
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(4-bromophenyl)methyl-(4-methoxyphenyl)sulfonylamino]-3,5-dimethylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[benzyl-(4-but-2-ynoxyphenyl)sulfonylamino]-3,5-dimethylbenzoic acid
CID 23506785
methyl 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3,5-dimethylbenzoate
CID 70055629
2-[benzyl-(4-phenylmethoxyphenyl)sulfonylamino]-N-hydroxy-3,5-dimethylbenzamide
CID 21310756
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-4-chloro-3-methylbenzoic acid
CID 21310919
benzyl 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-methylbenzoate
CID 15859210
methyl 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-bromobenzoate
CID 57229628
2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)-N-methylacetamide
CID 100794075
4-bromo-N-[(4-methoxyphenyl)methyl]-N-propan-2-ylbenzenesulfonamide
CID 99973102
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-propan-2-yloxybenzoic acid
CID 21310910
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-(3-methylphenyl)benzamide
CID 2262005
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-(2-hydroxyethoxy)benzoic acid
CID 21310893
2-[(4-bromophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 132633425

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-(4-methoxyphenyl)sulfonylamino]-3,5-dimethylbenzoic acid?
The IUPAC name of 2-[(4-bromophenyl)methyl-(4-methoxyphenyl)sulfonylamino]-3,5-dimethylbenzoic acid (CID 21310857) is 2-[(4-bromophenyl)methyl-(4-methoxyphenyl)sulfonylamino]-3,5-dimethylbenzoic acid.
What is the SMILES notation for 2-[(4-bromophenyl)methyl-(4-methoxyphenyl)sulfonylamino]-3,5-dimethylbenzoic acid?
The canonical SMILES for 2-[(4-bromophenyl)methyl-(4-methoxyphenyl)sulfonylamino]-3,5-dimethylbenzoic acid is COc1ccc(S(=O)(=O)N(Cc2ccc(Br)cc2)c2c(C)cc(C)cc2C(=O)O)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methyl-(4-methoxyphenyl)sulfonylamino]-3,5-dimethylbenzoic acid?
The InChIKey is UUUPLCUQFQABCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrNO5S/c1-15-12-16(2)22(21(13-15)23(26)27)25(14-17-4-6-18(24)7-5-17)31(28,29)20-10-8-19(30-3)9-11-20/h4-13H,14H2,1-3H3,(H,26,27).
What are the key properties of 2-[(4-bromophenyl)methyl-(4-methoxyphenyl)sulfonylamino]-3,5-dimethylbenzoic acid?
2-[(4-bromophenyl)methyl-(4-methoxyphenyl)sulfonylamino]-3,5-dimethylbenzoic acid has a molecular weight of 504.40 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl-(4-methoxyphenyl)sulfonylamino]-3,5-dimethylbenzoic acid is sourced from PubChem (CID 21310857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).