5-(3,3-diphenylpropylsulfamoyl)-2-methylbenzoic acid

C23H23NO4S — CID 2555967

IUPAC5-(3,3-diphenylpropylsulfamoyl)-2-methylbenzoic acid
SMILESCc1ccc(S(=O)(=O)NCCC(c2ccccc2)c2ccccc2)cc1C(=O)O
InChIInChI=1S/C23H23NO4S/c1-17-12-13-20(16-22(17)23(25)26)29(27,28)24-15-14-21(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-13,16,21,24H,14-15H2,1H3,(H,25,26)
InChIKeyXMLWZCBHDDZTKZ-UHFFFAOYSA-N
MW409.51 g/mol
LogP4.19
Rot. Bonds8

About 5-(3,3-diphenylpropylsulfamoyl)-2-methylbenzoic acid

5-(3,3-diphenylpropylsulfamoyl)-2-methylbenzoic acid (PubChem CID 2555967) has the molecular formula C23H23NO4S and a molecular weight of 409.51 g/mol. Its IUPAC name is 5-(3,3-diphenylpropylsulfamoyl)-2-methylbenzoic acid.

Molecular Properties

Compound Name5-(3,3-diphenylpropylsulfamoyl)-2-methylbenzoic acid
PubChem CID2555967
Molecular FormulaC23H23NO4S
Molecular Weight409.51 g/mol
Exact Mass409.13
IUPAC Name5-(3,3-diphenylpropylsulfamoyl)-2-methylbenzoic acid
SMILESCc1ccc(S(=O)(=O)NCCC(c2ccccc2)c2ccccc2)cc1C(=O)O
InChIInChI=1S/C23H23NO4S/c1-17-12-13-20(16-22(17)23(25)26)29(27,28)24-15-14-21(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-13,16,21,24H,14-15H2,1H3,(H,25,26)
InChIKeyXMLWZCBHDDZTKZ-UHFFFAOYSA-N
XLogP4.19
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-Phenylethyl)sulfamoyl]benzoic acid
CID 2473940
4-[[4-(4-Sulfamoylphenyl)phenyl]methyl]benzoic acid
CID 122194782
2-[[4-(4-Sulfamoylphenyl)phenyl]methyl]benzoic acid
CID 156011232
3-[[4-(4-Sulfamoylphenyl)phenyl]methyl]benzoic acid
CID 156021783
4-(Naphthalene-2-sulfonamidomethyl)benzoic acid
CID 2577221
3-[5-(Benzenesulfonamido)pentyl]-6-propan-2-ylazulene-1-carboxylic acid
CID 10003328
11-((2-((Phenylsulfonyl)amino)ethyl)thio)-6,11-dihydrodibenzo(b,e)thiepin-2-carboxylic acid
CID 10050461
3-[4-(Benzenesulfonamido)butyl]-6-propan-2-ylazulene-1-carboxylic acid
CID 10093928
3-[6-(Benzenesulfonamido)hexyl]-7-propan-2-ylazulene-1-carboxylic acid
CID 10366662
5-(2-Benzenesulfonylamino-ethylsulfanyl)-5H-dibenzo[a,d]cycloheptene-3-carboxylic acid
CID 10478975
2-(Pentylsulfamoyl)benzoic acid
CID 68602550
4-(Cyclohexylmethyl-sulfamoyl)-benzoic acid
CID 18524305

Frequently Asked Questions

What is the IUPAC name of 5-(3,3-diphenylpropylsulfamoyl)-2-methylbenzoic acid?
The IUPAC name of 5-(3,3-diphenylpropylsulfamoyl)-2-methylbenzoic acid (CID 2555967) is 5-(3,3-diphenylpropylsulfamoyl)-2-methylbenzoic acid.
What is the SMILES notation for 5-(3,3-diphenylpropylsulfamoyl)-2-methylbenzoic acid?
The canonical SMILES for 5-(3,3-diphenylpropylsulfamoyl)-2-methylbenzoic acid is Cc1ccc(S(=O)(=O)NCCC(c2ccccc2)c2ccccc2)cc1C(=O)O.
What is the InChIKey of 5-(3,3-diphenylpropylsulfamoyl)-2-methylbenzoic acid?
The InChIKey is XMLWZCBHDDZTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO4S/c1-17-12-13-20(16-22(17)23(25)26)29(27,28)24-15-14-21(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-13,16,21,24H,14-15H2,1H3,(H,25,26).
What are the key properties of 5-(3,3-diphenylpropylsulfamoyl)-2-methylbenzoic acid?
5-(3,3-diphenylpropylsulfamoyl)-2-methylbenzoic acid has a molecular weight of 409.51 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-diphenylpropylsulfamoyl)-2-methylbenzoic acid is sourced from PubChem (CID 2555967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).