(2S,3R)-1-(benzenesulfonyl)-4-(4-chlorophenyl)-3-(4-methylphenyl)-5-oxopiperazine-2-carboxylic acid

C24H21ClN2O5S — CID 134851820

IUPAC(2S,3R)-1-(benzenesulfonyl)-4-(4-chlorophenyl)-3-(4-methylphenyl)-5-oxopiperazine-2-carboxylic acid
SMILESCc1ccc([C@@H]2[C@@H](C(=O)O)N(S(=O)(=O)c3ccccc3)CC(=O)N2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H21ClN2O5S/c1-16-7-9-17(10-8-16)22-23(24(29)30)26(33(31,32)20-5-3-2-4-6-20)15-21(28)27(22)19-13-11-18(25)12-14-19/h2-14,22-23H,15H2,1H3,(H,29,30)/t22-,23+/m1/s1
InChIKeyDWOAXMNTLYCHGX-PKTZIBPZSA-N
MW484.96 g/mol
LogP3.88
Rot. Bonds5

About (2S,3R)-1-(benzenesulfonyl)-4-(4-chlorophenyl)-3-(4-methylphenyl)-5-oxopiperazine-2-carboxylic acid

(2S,3R)-1-(benzenesulfonyl)-4-(4-chlorophenyl)-3-(4-methylphenyl)-5-oxopiperazine-2-carboxylic acid (PubChem CID 134851820) has the molecular formula C24H21ClN2O5S and a molecular weight of 484.96 g/mol. Its IUPAC name is (2S,3R)-1-(benzenesulfonyl)-4-(4-chlorophenyl)-3-(4-methylphenyl)-5-oxopiperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-1-(benzenesulfonyl)-4-(4-chlorophenyl)-3-(4-methylphenyl)-5-oxopiperazine-2-carboxylic acid
PubChem CID134851820
Molecular FormulaC24H21ClN2O5S
Molecular Weight484.96 g/mol
Exact Mass484.09
IUPAC Name(2S,3R)-1-(benzenesulfonyl)-4-(4-chlorophenyl)-3-(4-methylphenyl)-5-oxopiperazine-2-carboxylic acid
SMILESCc1ccc([C@@H]2[C@@H](C(=O)O)N(S(=O)(=O)c3ccccc3)CC(=O)N2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H21ClN2O5S/c1-16-7-9-17(10-8-16)22-23(24(29)30)26(33(31,32)20-5-3-2-4-6-20)15-21(28)27(22)19-13-11-18(25)12-14-19/h2-14,22-23H,15H2,1H3,(H,29,30)/t22-,23+/m1/s1
InChIKeyDWOAXMNTLYCHGX-PKTZIBPZSA-N
XLogP3.88
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.96
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,3R)-1-(benzenesulfonyl)-4-(4-chlorophenyl)-3-(4-methylphenyl)-5-oxopiperazine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-(benzenesulfonyl)-4-(4-chlorophenyl)-3-(4-methylphenyl)-5-oxopiperazine-2-carboxylic acid?
The IUPAC name of (2S,3R)-1-(benzenesulfonyl)-4-(4-chlorophenyl)-3-(4-methylphenyl)-5-oxopiperazine-2-carboxylic acid (CID 134851820) is (2S,3R)-1-(benzenesulfonyl)-4-(4-chlorophenyl)-3-(4-methylphenyl)-5-oxopiperazine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-1-(benzenesulfonyl)-4-(4-chlorophenyl)-3-(4-methylphenyl)-5-oxopiperazine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-1-(benzenesulfonyl)-4-(4-chlorophenyl)-3-(4-methylphenyl)-5-oxopiperazine-2-carboxylic acid is Cc1ccc([C@@H]2[C@@H](C(=O)O)N(S(=O)(=O)c3ccccc3)CC(=O)N2c2ccc(Cl)cc2)cc1.
What is the InChIKey of (2S,3R)-1-(benzenesulfonyl)-4-(4-chlorophenyl)-3-(4-methylphenyl)-5-oxopiperazine-2-carboxylic acid?
The InChIKey is DWOAXMNTLYCHGX-PKTZIBPZSA-N. The full InChI is InChI=1S/C24H21ClN2O5S/c1-16-7-9-17(10-8-16)22-23(24(29)30)26(33(31,32)20-5-3-2-4-6-20)15-21(28)27(22)19-13-11-18(25)12-14-19/h2-14,22-23H,15H2,1H3,(H,29,30)/t22-,23+/m1/s1.
What are the key properties of (2S,3R)-1-(benzenesulfonyl)-4-(4-chlorophenyl)-3-(4-methylphenyl)-5-oxopiperazine-2-carboxylic acid?
(2S,3R)-1-(benzenesulfonyl)-4-(4-chlorophenyl)-3-(4-methylphenyl)-5-oxopiperazine-2-carboxylic acid has a molecular weight of 484.96 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-(benzenesulfonyl)-4-(4-chlorophenyl)-3-(4-methylphenyl)-5-oxopiperazine-2-carboxylic acid is sourced from PubChem (CID 134851820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).