3-[3-(3-chlorophenyl)-4-methylphenyl]-3-[(4-methylphenyl)sulfinylamino]propanoic acid

C23H22ClNO3S — CID 135366584

IUPAC3-[3-(3-chlorophenyl)-4-methylphenyl]-3-[(4-methylphenyl)sulfinylamino]propanoic acid
SMILESCc1ccc(S(=O)NC(CC(=O)O)c2ccc(C)c(-c3cccc(Cl)c3)c2)cc1
InChIInChI=1S/C23H22ClNO3S/c1-15-6-10-20(11-7-15)29(28)25-22(14-23(26)27)18-9-8-16(2)21(13-18)17-4-3-5-19(24)12-17/h3-13,22,25H,14H2,1-2H3,(H,26,27)
InChIKeyZWGHQGMKMWWSAR-UHFFFAOYSA-N
MW427.95 g/mol
LogP5.45
Rot. Bonds7

About 3-[3-(3-chlorophenyl)-4-methylphenyl]-3-[(4-methylphenyl)sulfinylamino]propanoic acid

3-[3-(3-chlorophenyl)-4-methylphenyl]-3-[(4-methylphenyl)sulfinylamino]propanoic acid (PubChem CID 135366584) has the molecular formula C23H22ClNO3S and a molecular weight of 427.95 g/mol. Its IUPAC name is 3-[3-(3-chlorophenyl)-4-methylphenyl]-3-[(4-methylphenyl)sulfinylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-(3-chlorophenyl)-4-methylphenyl]-3-[(4-methylphenyl)sulfinylamino]propanoic acid
PubChem CID135366584
Molecular FormulaC23H22ClNO3S
Molecular Weight427.95 g/mol
Exact Mass427.10
IUPAC Name3-[3-(3-chlorophenyl)-4-methylphenyl]-3-[(4-methylphenyl)sulfinylamino]propanoic acid
SMILESCc1ccc(S(=O)NC(CC(=O)O)c2ccc(C)c(-c3cccc(Cl)c3)c2)cc1
InChIInChI=1S/C23H22ClNO3S/c1-15-6-10-20(11-7-15)29(28)25-22(14-23(26)27)18-9-8-16(2)21(13-18)17-4-3-5-19(24)12-17/h3-13,22,25H,14H2,1-2H3,(H,26,27)
InChIKeyZWGHQGMKMWWSAR-UHFFFAOYSA-N
XLogP5.45
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.95
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-chlorophenyl)-4-methylphenyl]-3-[(4-methylphenyl)sulfinylamino]propanoic acid?
The IUPAC name of 3-[3-(3-chlorophenyl)-4-methylphenyl]-3-[(4-methylphenyl)sulfinylamino]propanoic acid (CID 135366584) is 3-[3-(3-chlorophenyl)-4-methylphenyl]-3-[(4-methylphenyl)sulfinylamino]propanoic acid.
What is the SMILES notation for 3-[3-(3-chlorophenyl)-4-methylphenyl]-3-[(4-methylphenyl)sulfinylamino]propanoic acid?
The canonical SMILES for 3-[3-(3-chlorophenyl)-4-methylphenyl]-3-[(4-methylphenyl)sulfinylamino]propanoic acid is Cc1ccc(S(=O)NC(CC(=O)O)c2ccc(C)c(-c3cccc(Cl)c3)c2)cc1.
What is the InChIKey of 3-[3-(3-chlorophenyl)-4-methylphenyl]-3-[(4-methylphenyl)sulfinylamino]propanoic acid?
The InChIKey is ZWGHQGMKMWWSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO3S/c1-15-6-10-20(11-7-15)29(28)25-22(14-23(26)27)18-9-8-16(2)21(13-18)17-4-3-5-19(24)12-17/h3-13,22,25H,14H2,1-2H3,(H,26,27).
What are the key properties of 3-[3-(3-chlorophenyl)-4-methylphenyl]-3-[(4-methylphenyl)sulfinylamino]propanoic acid?
3-[3-(3-chlorophenyl)-4-methylphenyl]-3-[(4-methylphenyl)sulfinylamino]propanoic acid has a molecular weight of 427.95 g/mol, XLogP of 5.45, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-chlorophenyl)-4-methylphenyl]-3-[(4-methylphenyl)sulfinylamino]propanoic acid is sourced from PubChem (CID 135366584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).