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

C21H18ClNO5S — CID 2442262

IUPAC5-[benzyl-(4-methoxyphenyl)sulfamoyl]-2-chlorobenzoic acid
SMILESCOc1ccc(N(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)cc1
InChIInChI=1S/C21H18ClNO5S/c1-28-17-9-7-16(8-10-17)23(14-15-5-3-2-4-6-15)29(26,27)18-11-12-20(22)19(13-18)21(24)25/h2-13H,14H2,1H3,(H,24,25)
InChIKeyMIDOOKBEQZGTSZ-UHFFFAOYSA-N
MW431.90 g/mol
LogP4.44
Rot. Bonds7

About 5-[benzyl-(4-methoxyphenyl)sulfamoyl]-2-chlorobenzoic acid

5-[benzyl-(4-methoxyphenyl)sulfamoyl]-2-chlorobenzoic acid (PubChem CID 2442262) has the molecular formula C21H18ClNO5S and a molecular weight of 431.90 g/mol. Its IUPAC name is 5-[benzyl-(4-methoxyphenyl)sulfamoyl]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[benzyl-(4-methoxyphenyl)sulfamoyl]-2-chlorobenzoic acid
PubChem CID2442262
Molecular FormulaC21H18ClNO5S
Molecular Weight431.90 g/mol
Exact Mass431.06
IUPAC Name5-[benzyl-(4-methoxyphenyl)sulfamoyl]-2-chlorobenzoic acid
SMILESCOc1ccc(N(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)cc1
InChIInChI=1S/C21H18ClNO5S/c1-28-17-9-7-16(8-10-17)23(14-15-5-3-2-4-6-15)29(26,27)18-11-12-20(22)19(13-18)21(24)25/h2-13H,14H2,1H3,(H,24,25)
InChIKeyMIDOOKBEQZGTSZ-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
3-[Benzyl(2-methoxyphenyl)sulfamoyl]-4-chlorobenzoic acid
CID 3854694
3-[Benzyl(4-methoxyphenyl)sulfamoyl]benzoic acid
CID 2387099
3-(Benzyl(2-methoxyphenyl)sulfamoyl)benzoic acid
CID 2396426
5-[Benzyl-(2-chloro-phenyl)-sulfamoyl]-2-chloro-benzoic acid
CID 5003977
2-Chloro-5-[ethyl(phenyl)sulfamoyl]benzoic acid
CID 2329637
5-[Benzyl(4-chlorophenyl)sulfamoyl]-2-chlorobenzoic acid
CID 3739036
2-[Benzyl-(4-methoxy-benzenesulfonyl)-amino]-benzoic acid
CID 1118219
2-chloro-5-[(1,1-dioxidothiomorpholin-4-yl)sulfonyl]-N-(4-methoxyphenyl)benzamide
CID 1217079
4-(((4-Ethoxyphenyl)[(4-methylphenyl)sulfonyl]amino)methyl)benzoic acid
CID 1315968
2-chloro-N-(3-cyanophenyl)-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzamide
CID 2084185
2-chloro-5-[ethyl(phenyl)sulfamoyl]-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 2089490

Frequently Asked Questions

What is the IUPAC name of 5-[benzyl-(4-methoxyphenyl)sulfamoyl]-2-chlorobenzoic acid?
The IUPAC name of 5-[benzyl-(4-methoxyphenyl)sulfamoyl]-2-chlorobenzoic acid (CID 2442262) is 5-[benzyl-(4-methoxyphenyl)sulfamoyl]-2-chlorobenzoic acid.
What is the SMILES notation for 5-[benzyl-(4-methoxyphenyl)sulfamoyl]-2-chlorobenzoic acid?
The canonical SMILES for 5-[benzyl-(4-methoxyphenyl)sulfamoyl]-2-chlorobenzoic acid is COc1ccc(N(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)cc1.
What is the InChIKey of 5-[benzyl-(4-methoxyphenyl)sulfamoyl]-2-chlorobenzoic acid?
The InChIKey is MIDOOKBEQZGTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO5S/c1-28-17-9-7-16(8-10-17)23(14-15-5-3-2-4-6-15)29(26,27)18-11-12-20(22)19(13-18)21(24)25/h2-13H,14H2,1H3,(H,24,25).
What are the key properties of 5-[benzyl-(4-methoxyphenyl)sulfamoyl]-2-chlorobenzoic acid?
5-[benzyl-(4-methoxyphenyl)sulfamoyl]-2-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 5-[benzyl-(4-methoxyphenyl)sulfamoyl]-2-chlorobenzoic acid is sourced from PubChem (CID 2442262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).