4-[[3-[(4-bromophenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoate

C21H16BrN2O5S- — CID 6982972

IUPAC4-[[3-[(4-bromophenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoate
SMILESCc1ccc(C(=O)Nc2ccc(C(=O)[O-])cc2)cc1S(=O)(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C21H17BrN2O5S/c1-13-2-3-15(20(25)23-17-8-4-14(5-9-17)21(26)27)12-19(13)30(28,29)24-18-10-6-16(22)7-11-18/h2-12,24H,1H3,(H,23,25)(H,26,27)/p-1
InChIKeyLNSYRSYBSVNHER-UHFFFAOYSA-M
MW488.34 g/mol
LogP3.17
Rot. Bonds6

About 4-[[3-[(4-bromophenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoate

4-[[3-[(4-bromophenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoate (PubChem CID 6982972) has the molecular formula C21H16BrN2O5S- and a molecular weight of 488.34 g/mol. Its IUPAC name is 4-[[3-[(4-bromophenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoate.

Molecular Properties

Compound Name4-[[3-[(4-bromophenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoate
PubChem CID6982972
Molecular FormulaC21H16BrN2O5S-
Molecular Weight488.34 g/mol
Exact Mass487.00
IUPAC Name4-[[3-[(4-bromophenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoate
SMILESCc1ccc(C(=O)Nc2ccc(C(=O)[O-])cc2)cc1S(=O)(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C21H17BrN2O5S/c1-13-2-3-15(20(25)23-17-8-4-14(5-9-17)21(26)27)12-19(13)30(28,29)24-18-10-6-16(22)7-11-18/h2-12,24H,1H3,(H,23,25)(H,26,27)/p-1
InChIKeyLNSYRSYBSVNHER-UHFFFAOYSA-M
XLogP3.17
TPSA115.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.34
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3,4-dimethylphenyl)sulfamoyl]-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-4-methylbenzamide
CID 126414918
N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-3-(methanesulfonamido)-4-methylbenzamide
CID 19062512
3-[(3,4-dimethylphenyl)sulfamoyl]-4-methyl-N-[4-(phenylsulfamoyl)phenyl]benzamide
CID 126415351
4-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoate
CID 7040246
3-[(4-chlorophenyl)sulfamoyl]-4-methyl-N-phenylbenzamide
CID 3340869
4-[[3-[(4-chlorophenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoic acid
CID 1144112
3-[(3,5-dimethylphenyl)sulfamoyl]-4-methylbenzoate
CID 6957575
3-[(3-bromophenyl)sulfamoyl]-4-methylbenzoate
CID 8822291
4-methyl-3-[(4-methylphenyl)sulfamoyl]-N-(4-propan-2-ylphenyl)benzamide
CID 4268232
3-[(4-methoxyphenyl)sulfamoyl]-4-methyl-N-phenylbenzamide
CID 1039728
N-(4-ethylphenyl)-4-methyl-3-(phenylsulfamoyl)benzamide
CID 1022025
N-(4-bromo-3-chlorophenyl)-4-methyl-3-(phenylsulfamoyl)benzamide
CID 1252514

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(4-bromophenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoate?
The IUPAC name of 4-[[3-[(4-bromophenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoate (CID 6982972) is 4-[[3-[(4-bromophenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoate.
What is the SMILES notation for 4-[[3-[(4-bromophenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoate?
The canonical SMILES for 4-[[3-[(4-bromophenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoate is Cc1ccc(C(=O)Nc2ccc(C(=O)[O-])cc2)cc1S(=O)(=O)Nc1ccc(Br)cc1.
What is the InChIKey of 4-[[3-[(4-bromophenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoate?
The InChIKey is LNSYRSYBSVNHER-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H17BrN2O5S/c1-13-2-3-15(20(25)23-17-8-4-14(5-9-17)21(26)27)12-19(13)30(28,29)24-18-10-6-16(22)7-11-18/h2-12,24H,1H3,(H,23,25)(H,26,27)/p-1.
What are the key properties of 4-[[3-[(4-bromophenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoate?
4-[[3-[(4-bromophenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoate has a molecular weight of 488.34 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(4-bromophenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoate is sourced from PubChem (CID 6982972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).