6-[(4-methylphenyl)sulfonylamino]-4-phenylhexanoic acid

C19H23NO4S — CID 177217597

IUPAC6-[(4-methylphenyl)sulfonylamino]-4-phenylhexanoic acid
SMILESCc1ccc(S(=O)(=O)NCCC(CCC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C19H23NO4S/c1-15-7-10-18(11-8-15)25(23,24)20-14-13-17(9-12-19(21)22)16-5-3-2-4-6-16/h2-8,10-11,17,20H,9,12-14H2,1H3,(H,21,22)
InChIKeyWATFOGFPSWUHBK-UHFFFAOYSA-N
MW361.46 g/mol
LogP3.31
Rot. Bonds9

About 6-[(4-methylphenyl)sulfonylamino]-4-phenylhexanoic acid

6-[(4-methylphenyl)sulfonylamino]-4-phenylhexanoic acid (PubChem CID 177217597) has the molecular formula C19H23NO4S and a molecular weight of 361.46 g/mol. Its IUPAC name is 6-[(4-methylphenyl)sulfonylamino]-4-phenylhexanoic acid.

Molecular Properties

Compound Name6-[(4-methylphenyl)sulfonylamino]-4-phenylhexanoic acid
PubChem CID177217597
Molecular FormulaC19H23NO4S
Molecular Weight361.46 g/mol
Exact Mass361.13
IUPAC Name6-[(4-methylphenyl)sulfonylamino]-4-phenylhexanoic acid
SMILESCc1ccc(S(=O)(=O)NCCC(CCC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C19H23NO4S/c1-15-7-10-18(11-8-15)25(23,24)20-14-13-17(9-12-19(21)22)16-5-3-2-4-6-16/h2-8,10-11,17,20H,9,12-14H2,1H3,(H,21,22)
InChIKeyWATFOGFPSWUHBK-UHFFFAOYSA-N
XLogP3.31
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-methylphenyl)sulfonylamino]-4-phenylhexanoic acid?
The IUPAC name of 6-[(4-methylphenyl)sulfonylamino]-4-phenylhexanoic acid (CID 177217597) is 6-[(4-methylphenyl)sulfonylamino]-4-phenylhexanoic acid.
What is the SMILES notation for 6-[(4-methylphenyl)sulfonylamino]-4-phenylhexanoic acid?
The canonical SMILES for 6-[(4-methylphenyl)sulfonylamino]-4-phenylhexanoic acid is Cc1ccc(S(=O)(=O)NCCC(CCC(=O)O)c2ccccc2)cc1.
What is the InChIKey of 6-[(4-methylphenyl)sulfonylamino]-4-phenylhexanoic acid?
The InChIKey is WATFOGFPSWUHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4S/c1-15-7-10-18(11-8-15)25(23,24)20-14-13-17(9-12-19(21)22)16-5-3-2-4-6-16/h2-8,10-11,17,20H,9,12-14H2,1H3,(H,21,22).
What are the key properties of 6-[(4-methylphenyl)sulfonylamino]-4-phenylhexanoic acid?
6-[(4-methylphenyl)sulfonylamino]-4-phenylhexanoic acid has a molecular weight of 361.46 g/mol, XLogP of 3.31, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methylphenyl)sulfonylamino]-4-phenylhexanoic acid is sourced from PubChem (CID 177217597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).