4-[2-[2-chloro-4-[(3S)-4-(3-chlorophenyl)-3-methylpiperazine-1-carbonyl]phenyl]sulfanylacetyl]benzonitrile

C27H23Cl2N3O2S — CID 166723743

IUPAC4-[2-[2-chloro-4-[(3S)-4-(3-chlorophenyl)-3-methylpiperazine-1-carbonyl]phenyl]sulfanylacetyl]benzonitrile
SMILESC[C@H]1CN(C(=O)c2ccc(SCC(=O)c3ccc(C#N)cc3)c(Cl)c2)CCN1c1cccc(Cl)c1
InChIInChI=1S/C27H23Cl2N3O2S/c1-18-16-31(11-12-32(18)23-4-2-3-22(28)14-23)27(34)21-9-10-26(24(29)13-21)35-17-25(33)20-7-5-19(15-30)6-8-20/h2-10,13-14,18H,11-12,16-17H2,1H3/t18-/m0/s1
InChIKeyLPFQVWHLTLBFBE-SFHVURJKSA-N
MW524.47 g/mol
LogP6.19
Rot. Bonds6

About 4-[2-[2-chloro-4-[(3S)-4-(3-chlorophenyl)-3-methylpiperazine-1-carbonyl]phenyl]sulfanylacetyl]benzonitrile

4-[2-[2-chloro-4-[(3S)-4-(3-chlorophenyl)-3-methylpiperazine-1-carbonyl]phenyl]sulfanylacetyl]benzonitrile (PubChem CID 166723743) has the molecular formula C27H23Cl2N3O2S and a molecular weight of 524.47 g/mol. Its IUPAC name is 4-[2-[2-chloro-4-[(3S)-4-(3-chlorophenyl)-3-methylpiperazine-1-carbonyl]phenyl]sulfanylacetyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[2-chloro-4-[(3S)-4-(3-chlorophenyl)-3-methylpiperazine-1-carbonyl]phenyl]sulfanylacetyl]benzonitrile
PubChem CID166723743
Molecular FormulaC27H23Cl2N3O2S
Molecular Weight524.47 g/mol
Exact Mass523.09
IUPAC Name4-[2-[2-chloro-4-[(3S)-4-(3-chlorophenyl)-3-methylpiperazine-1-carbonyl]phenyl]sulfanylacetyl]benzonitrile
SMILESC[C@H]1CN(C(=O)c2ccc(SCC(=O)c3ccc(C#N)cc3)c(Cl)c2)CCN1c1cccc(Cl)c1
InChIInChI=1S/C27H23Cl2N3O2S/c1-18-16-31(11-12-32(18)23-4-2-3-22(28)14-23)27(34)21-9-10-26(24(29)13-21)35-17-25(33)20-7-5-19(15-30)6-8-20/h2-10,13-14,18H,11-12,16-17H2,1H3/t18-/m0/s1
InChIKeyLPFQVWHLTLBFBE-SFHVURJKSA-N
XLogP6.19
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.47
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[2-[2-chloro-4-[(3S)-4-(3-chlorophenyl)-3-methylpiperazine-1-carbonyl]phenyl]sulfanylacetyl]benzonitrile 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 4-[2-[2-chloro-4-[(3S)-4-(3-chlorophenyl)-3-methylpiperazine-1-carbonyl]phenyl]sulfanylacetyl]benzonitrile?
The IUPAC name of 4-[2-[2-chloro-4-[(3S)-4-(3-chlorophenyl)-3-methylpiperazine-1-carbonyl]phenyl]sulfanylacetyl]benzonitrile (CID 166723743) is 4-[2-[2-chloro-4-[(3S)-4-(3-chlorophenyl)-3-methylpiperazine-1-carbonyl]phenyl]sulfanylacetyl]benzonitrile.
What is the SMILES notation for 4-[2-[2-chloro-4-[(3S)-4-(3-chlorophenyl)-3-methylpiperazine-1-carbonyl]phenyl]sulfanylacetyl]benzonitrile?
The canonical SMILES for 4-[2-[2-chloro-4-[(3S)-4-(3-chlorophenyl)-3-methylpiperazine-1-carbonyl]phenyl]sulfanylacetyl]benzonitrile is C[C@H]1CN(C(=O)c2ccc(SCC(=O)c3ccc(C#N)cc3)c(Cl)c2)CCN1c1cccc(Cl)c1.
What is the InChIKey of 4-[2-[2-chloro-4-[(3S)-4-(3-chlorophenyl)-3-methylpiperazine-1-carbonyl]phenyl]sulfanylacetyl]benzonitrile?
The InChIKey is LPFQVWHLTLBFBE-SFHVURJKSA-N. The full InChI is InChI=1S/C27H23Cl2N3O2S/c1-18-16-31(11-12-32(18)23-4-2-3-22(28)14-23)27(34)21-9-10-26(24(29)13-21)35-17-25(33)20-7-5-19(15-30)6-8-20/h2-10,13-14,18H,11-12,16-17H2,1H3/t18-/m0/s1.
What are the key properties of 4-[2-[2-chloro-4-[(3S)-4-(3-chlorophenyl)-3-methylpiperazine-1-carbonyl]phenyl]sulfanylacetyl]benzonitrile?
4-[2-[2-chloro-4-[(3S)-4-(3-chlorophenyl)-3-methylpiperazine-1-carbonyl]phenyl]sulfanylacetyl]benzonitrile has a molecular weight of 524.47 g/mol, XLogP of 6.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-chloro-4-[(3S)-4-(3-chlorophenyl)-3-methylpiperazine-1-carbonyl]phenyl]sulfanylacetyl]benzonitrile is sourced from PubChem (CID 166723743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).