3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid

C16H17NO4S — CID 2834575

IUPAC3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
SMILESCc1ccc(S(=O)(=O)NC(CC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C16H17NO4S/c1-12-7-9-14(10-8-12)22(20,21)17-15(11-16(18)19)13-5-3-2-4-6-13/h2-10,15,17H,11H2,1H3,(H,18,19)
InChIKeyYQJUVIVIOYVSRM-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.49
Rot. Bonds6

About 3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid

3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid (PubChem CID 2834575) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is 3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
PubChem CID2834575
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
SMILESCc1ccc(S(=O)(=O)NC(CC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C16H17NO4S/c1-12-7-9-14(10-8-12)22(20,21)17-15(11-16(18)19)13-5-3-2-4-6-13/h2-10,15,17H,11H2,1H3,(H,18,19)
InChIKeyYQJUVIVIOYVSRM-UHFFFAOYSA-N
XLogP2.49
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid?
The IUPAC name of 3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid (CID 2834575) is 3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid?
The canonical SMILES for 3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid is Cc1ccc(S(=O)(=O)NC(CC(=O)O)c2ccccc2)cc1.
What is the InChIKey of 3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid?
The InChIKey is YQJUVIVIOYVSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-12-7-9-14(10-8-12)22(20,21)17-15(11-16(18)19)13-5-3-2-4-6-13/h2-10,15,17H,11H2,1H3,(H,18,19).
What are the key properties of 3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid?
3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid has a molecular weight of 319.38 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 2834575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).