3-[[3-[(3-chlorophenyl)sulfamoyl]phenyl]sulfamoyl]-4-methylbenzoic acid

C20H17ClN2O6S2 — CID 24502076

IUPAC3-[[3-[(3-chlorophenyl)sulfamoyl]phenyl]sulfamoyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1
InChIInChI=1S/C20H17ClN2O6S2/c1-13-8-9-14(20(24)25)10-19(13)31(28,29)23-17-6-3-7-18(12-17)30(26,27)22-16-5-2-4-15(21)11-16/h2-12,22-23H,1H3,(H,24,25)
InChIKeyOEEQDMAKJVPXFD-UHFFFAOYSA-N
MW480.95 g/mol
LogP3.95
Rot. Bonds7

About 3-[[3-[(3-chlorophenyl)sulfamoyl]phenyl]sulfamoyl]-4-methylbenzoic acid

3-[[3-[(3-chlorophenyl)sulfamoyl]phenyl]sulfamoyl]-4-methylbenzoic acid (PubChem CID 24502076) has the molecular formula C20H17ClN2O6S2 and a molecular weight of 480.95 g/mol. Its IUPAC name is 3-[[3-[(3-chlorophenyl)sulfamoyl]phenyl]sulfamoyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[[3-[(3-chlorophenyl)sulfamoyl]phenyl]sulfamoyl]-4-methylbenzoic acid
PubChem CID24502076
Molecular FormulaC20H17ClN2O6S2
Molecular Weight480.95 g/mol
Exact Mass480.02
IUPAC Name3-[[3-[(3-chlorophenyl)sulfamoyl]phenyl]sulfamoyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1
InChIInChI=1S/C20H17ClN2O6S2/c1-13-8-9-14(20(24)25)10-19(13)31(28,29)23-17-6-3-7-18(12-17)30(26,27)22-16-5-2-4-15(21)11-16/h2-12,22-23H,1H3,(H,24,25)
InChIKeyOEEQDMAKJVPXFD-UHFFFAOYSA-N
XLogP3.95
TPSA129.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.95
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chlorophenyl)-2-methyl-5-(piperidine-1-carbonyl)benzenesulfonamide
CID 9314553
N-(3-chlorophenyl)-5-(dimethylaminocarbamoyl)-2-methylbenzenesulfonamide
CID 9163777
N-[4-[[3-[(3-chlorophenyl)sulfamoyl]-4-methylphenyl]sulfamoyl]phenyl]acetamide
CID 26979177
4-methyl-3-[(3-methylsulfanylphenyl)sulfamoyl]benzoic acid
CID 25335355
3-[(3-chlorophenyl)sulfamoyl]-4-methyl-N-[3-(methylamino)propyl]benzamide
CID 119433918
7-[(3-chlorophenyl)sulfamoyl]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 51121308
3-[(5-chloro-2-methylphenyl)sulfamoyl]benzoic acid
CID 8504645
5-[(3-carboxyphenyl)sulfamoyl]-2-methylbenzoic acid
CID 45407611
N-[3-[(3-chlorophenyl)sulfamoyl]-4-methylphenyl]-6-methylpyridine-3-carboxamide
CID 38020627
4-methyl-3-[(3-morpholin-4-ylphenyl)sulfamoyl]benzoic acid
CID 51121483
3-[(4-chlorophenyl)sulfonylamino]benzoic acid
CID 773554
3-[(5-cyano-2-methylphenyl)sulfonylamino]benzoic acid
CID 167981446

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(3-chlorophenyl)sulfamoyl]phenyl]sulfamoyl]-4-methylbenzoic acid?
The IUPAC name of 3-[[3-[(3-chlorophenyl)sulfamoyl]phenyl]sulfamoyl]-4-methylbenzoic acid (CID 24502076) is 3-[[3-[(3-chlorophenyl)sulfamoyl]phenyl]sulfamoyl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[[3-[(3-chlorophenyl)sulfamoyl]phenyl]sulfamoyl]-4-methylbenzoic acid?
The canonical SMILES for 3-[[3-[(3-chlorophenyl)sulfamoyl]phenyl]sulfamoyl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1.
What is the InChIKey of 3-[[3-[(3-chlorophenyl)sulfamoyl]phenyl]sulfamoyl]-4-methylbenzoic acid?
The InChIKey is OEEQDMAKJVPXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O6S2/c1-13-8-9-14(20(24)25)10-19(13)31(28,29)23-17-6-3-7-18(12-17)30(26,27)22-16-5-2-4-15(21)11-16/h2-12,22-23H,1H3,(H,24,25).
What are the key properties of 3-[[3-[(3-chlorophenyl)sulfamoyl]phenyl]sulfamoyl]-4-methylbenzoic acid?
3-[[3-[(3-chlorophenyl)sulfamoyl]phenyl]sulfamoyl]-4-methylbenzoic acid has a molecular weight of 480.95 g/mol, XLogP of 3.95, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(3-chlorophenyl)sulfamoyl]phenyl]sulfamoyl]-4-methylbenzoic acid is sourced from PubChem (CID 24502076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).