3-[benzyl-(2-methoxyphenyl)sulfamoyl]-4-chlorobenzoic acid

C21H18ClNO5S — CID 3854694

IUPAC3-[benzyl-(2-methoxyphenyl)sulfamoyl]-4-chlorobenzoic acid
SMILESCOc1ccccc1N(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C21H18ClNO5S/c1-28-19-10-6-5-9-18(19)23(14-15-7-3-2-4-8-15)29(26,27)20-13-16(21(24)25)11-12-17(20)22/h2-13H,14H2,1H3,(H,24,25)
InChIKeySRENXCUQVFCUHT-UHFFFAOYSA-N
MW431.90 g/mol
LogP4.44
Rot. Bonds7

About 3-[benzyl-(2-methoxyphenyl)sulfamoyl]-4-chlorobenzoic acid

3-[benzyl-(2-methoxyphenyl)sulfamoyl]-4-chlorobenzoic acid (PubChem CID 3854694) has the molecular formula C21H18ClNO5S and a molecular weight of 431.90 g/mol. Its IUPAC name is 3-[benzyl-(2-methoxyphenyl)sulfamoyl]-4-chlorobenzoic acid.

Molecular Properties

Compound Name3-[benzyl-(2-methoxyphenyl)sulfamoyl]-4-chlorobenzoic acid
PubChem CID3854694
Molecular FormulaC21H18ClNO5S
Molecular Weight431.90 g/mol
Exact Mass431.06
IUPAC Name3-[benzyl-(2-methoxyphenyl)sulfamoyl]-4-chlorobenzoic acid
SMILESCOc1ccccc1N(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C21H18ClNO5S/c1-28-19-10-6-5-9-18(19)23(14-15-7-3-2-4-8-15)29(26,27)20-13-16(21(24)25)11-12-17(20)22/h2-13H,14H2,1H3,(H,24,25)
InChIKeySRENXCUQVFCUHT-UHFFFAOYSA-N
XLogP4.44
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.90
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[Benzyl(4-methoxyphenyl)sulfamoyl]-4-chlorobenzoic acid
CID 2440131
4-(((2-Methoxyphenyl)methylamino)sulfonyl)benzoic acid
CID 2360199
3-[Benzyl(4-methoxyphenyl)sulfamoyl]benzoic acid
CID 2387099
3-(Benzyl(2-methoxyphenyl)sulfamoyl)benzoic acid
CID 2396426
3-[Benzyl(phenyl)sulfamoyl]-4-chlorobenzoic acid
CID 2440137
4-chloro-3-[(4-phenylmethoxyphenyl)sulfamoyl]benzoic Acid
CID 2473406
4-chloro-N-(2-methoxyphenyl)-3-(piperidin-1-ylsulfonyl)benzamide
CID 2704849
[2-(2-Methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-chloro-3-[methyl(phenyl)sulfamoyl]benzoate
CID 4002206
(4-Chloro-3-piperidin-1-ylsulfonylphenyl)-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 16316219
2-Chloro-5-[[3-[(2-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid
CID 3637461
2,4-Dichloro-5-[(2-methoxyphenyl)sulfamoyl]benzoic acid
CID 1322543
5-[(2-Methoxyphenyl)(methyl)sulfamoyl]-2-methylbenzoic acid
CID 2368838

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-(2-methoxyphenyl)sulfamoyl]-4-chlorobenzoic acid?
The IUPAC name of 3-[benzyl-(2-methoxyphenyl)sulfamoyl]-4-chlorobenzoic acid (CID 3854694) is 3-[benzyl-(2-methoxyphenyl)sulfamoyl]-4-chlorobenzoic acid.
What is the SMILES notation for 3-[benzyl-(2-methoxyphenyl)sulfamoyl]-4-chlorobenzoic acid?
The canonical SMILES for 3-[benzyl-(2-methoxyphenyl)sulfamoyl]-4-chlorobenzoic acid is COc1ccccc1N(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 3-[benzyl-(2-methoxyphenyl)sulfamoyl]-4-chlorobenzoic acid?
The InChIKey is SRENXCUQVFCUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO5S/c1-28-19-10-6-5-9-18(19)23(14-15-7-3-2-4-8-15)29(26,27)20-13-16(21(24)25)11-12-17(20)22/h2-13H,14H2,1H3,(H,24,25).
What are the key properties of 3-[benzyl-(2-methoxyphenyl)sulfamoyl]-4-chlorobenzoic acid?
3-[benzyl-(2-methoxyphenyl)sulfamoyl]-4-chlorobenzoic acid has a molecular weight of 431.90 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-(2-methoxyphenyl)sulfamoyl]-4-chlorobenzoic acid is sourced from PubChem (CID 3854694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).