5-[2-[(4-methylphenyl)sulfonylamino]phenyl]pentanoic acid

C18H21NO4S — CID 177217635

IUPAC5-[2-[(4-methylphenyl)sulfonylamino]phenyl]pentanoic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccccc2CCCCC(=O)O)cc1
InChIInChI=1S/C18H21NO4S/c1-14-10-12-16(13-11-14)24(22,23)19-17-8-4-2-6-15(17)7-3-5-9-18(20)21/h2,4,6,8,10-13,19H,3,5,7,9H2,1H3,(H,20,21)
InChIKeyGHLBYFBUVXKMKZ-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.59
Rot. Bonds8

About 5-[2-[(4-methylphenyl)sulfonylamino]phenyl]pentanoic acid

5-[2-[(4-methylphenyl)sulfonylamino]phenyl]pentanoic acid (PubChem CID 177217635) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is 5-[2-[(4-methylphenyl)sulfonylamino]phenyl]pentanoic acid.

Molecular Properties

Compound Name5-[2-[(4-methylphenyl)sulfonylamino]phenyl]pentanoic acid
PubChem CID177217635
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Name5-[2-[(4-methylphenyl)sulfonylamino]phenyl]pentanoic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccccc2CCCCC(=O)O)cc1
InChIInChI=1S/C18H21NO4S/c1-14-10-12-16(13-11-14)24(22,23)19-17-8-4-2-6-15(17)7-3-5-9-18(20)21/h2,4,6,8,10-13,19H,3,5,7,9H2,1H3,(H,20,21)
InChIKeyGHLBYFBUVXKMKZ-UHFFFAOYSA-N
XLogP3.59
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4''-Amino-biphenyl-4-sulfonylamino)-3-methyl-butyric acid
CID 10569743
N-(4-Aminobenzene-1-sulfonyl)phenylalanine
CID 3112772
3-{[(4-Methylphenyl)sulfonyl]amino}-3-phenylpropanoic acid
CID 2834575
4-(Phenylsulfamoyl)benzoic acid
CID 229359
3-{4-[(4-Methylphenyl)sulfamoyl]phenyl}propanoic acid
CID 973159
Azane;[4-[3-methoxy-2-methoxycarbonyl-3-oxo-2-[(4-sulfamoylphenyl)methyl]propyl]phenyl]sulfamic acid
CID 49797143
4-[4-(Benzenesulfonylamino)-phenyl]-butyric acid
CID 9840035
4-[4-[(4-Chlorophenyl)sulfonylamino]phenyl]butanoic acid
CID 19104271
4-((2-Methylphenyl)sulfamoyl)benzoic acid
CID 2357280
Biphenylsulfonamide carboxylate, 4
CID 24901474
2-[({4-[(Dimethylamino)diazenyl]phenyl}sulfonyl)amino]-3-phenylpropanoic acid
CID 3125905
3-[(4-Ethylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 2862672

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(4-methylphenyl)sulfonylamino]phenyl]pentanoic acid?
The IUPAC name of 5-[2-[(4-methylphenyl)sulfonylamino]phenyl]pentanoic acid (CID 177217635) is 5-[2-[(4-methylphenyl)sulfonylamino]phenyl]pentanoic acid.
What is the SMILES notation for 5-[2-[(4-methylphenyl)sulfonylamino]phenyl]pentanoic acid?
The canonical SMILES for 5-[2-[(4-methylphenyl)sulfonylamino]phenyl]pentanoic acid is Cc1ccc(S(=O)(=O)Nc2ccccc2CCCCC(=O)O)cc1.
What is the InChIKey of 5-[2-[(4-methylphenyl)sulfonylamino]phenyl]pentanoic acid?
The InChIKey is GHLBYFBUVXKMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-14-10-12-16(13-11-14)24(22,23)19-17-8-4-2-6-15(17)7-3-5-9-18(20)21/h2,4,6,8,10-13,19H,3,5,7,9H2,1H3,(H,20,21).
What are the key properties of 5-[2-[(4-methylphenyl)sulfonylamino]phenyl]pentanoic acid?
5-[2-[(4-methylphenyl)sulfonylamino]phenyl]pentanoic acid has a molecular weight of 347.44 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(4-methylphenyl)sulfonylamino]phenyl]pentanoic acid is sourced from PubChem (CID 177217635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).