2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfanylacetic acid

C21H22Cl2N2O3S — CID 156760375

IUPAC2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfanylacetic acid
SMILESC[C@H]1[C@H](C)N(c2cccc(Cl)c2)CCN1C(=O)c1ccc(SCC(=O)O)c(Cl)c1
InChIInChI=1S/C21H22Cl2N2O3S/c1-13-14(2)25(9-8-24(13)17-5-3-4-16(22)11-17)21(28)15-6-7-19(18(23)10-15)29-12-20(26)27/h3-7,10-11,13-14H,8-9,12H2,1-2H3,(H,26,27)/t13-,14-/m0/s1
InChIKeyKAWMNKUBVILESI-KBPBESRZSA-N
MW453.39 g/mol
LogP4.91
Rot. Bonds5

About 2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfanylacetic acid

2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfanylacetic acid (PubChem CID 156760375) has the molecular formula C21H22Cl2N2O3S and a molecular weight of 453.39 g/mol. Its IUPAC name is 2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfanylacetic acid
PubChem CID156760375
Molecular FormulaC21H22Cl2N2O3S
Molecular Weight453.39 g/mol
Exact Mass452.07
IUPAC Name2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfanylacetic acid
SMILESC[C@H]1[C@H](C)N(c2cccc(Cl)c2)CCN1C(=O)c1ccc(SCC(=O)O)c(Cl)c1
InChIInChI=1S/C21H22Cl2N2O3S/c1-13-14(2)25(9-8-24(13)17-5-3-4-16(22)11-17)21(28)15-6-7-19(18(23)10-15)29-12-20(26)27/h3-7,10-11,13-14H,8-9,12H2,1-2H3,(H,26,27)/t13-,14-/m0/s1
InChIKeyKAWMNKUBVILESI-KBPBESRZSA-N
XLogP4.91
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.39
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfanylacetic 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 2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfanylacetic acid?
The IUPAC name of 2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfanylacetic acid (CID 156760375) is 2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfanylacetic acid is C[C@H]1[C@H](C)N(c2cccc(Cl)c2)CCN1C(=O)c1ccc(SCC(=O)O)c(Cl)c1.
What is the InChIKey of 2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfanylacetic acid?
The InChIKey is KAWMNKUBVILESI-KBPBESRZSA-N. The full InChI is InChI=1S/C21H22Cl2N2O3S/c1-13-14(2)25(9-8-24(13)17-5-3-4-16(22)11-17)21(28)15-6-7-19(18(23)10-15)29-12-20(26)27/h3-7,10-11,13-14H,8-9,12H2,1-2H3,(H,26,27)/t13-,14-/m0/s1.
What are the key properties of 2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfanylacetic acid?
2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfanylacetic acid has a molecular weight of 453.39 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfanylacetic acid is sourced from PubChem (CID 156760375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).