1-[2-chloro-4-[(2S,3S)-4-(4-chloro-2-pyridinyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-3,3-difluoropentan-2-one

C23H25Cl2F2N3O3S — CID 156760421

IUPAC1-[2-chloro-4-[(2S,3S)-4-(4-chloro-2-pyridinyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-3,3-difluoropentan-2-one
SMILESCCC(F)(F)C(=O)CS(=O)c1ccc(C(=O)N2CCN(c3cc(Cl)ccn3)[C@@H](C)[C@@H]2C)cc1Cl
InChIInChI=1S/C23H25Cl2F2N3O3S/c1-4-23(26,27)20(31)13-34(33)19-6-5-16(11-18(19)25)22(32)30-10-9-29(14(2)15(30)3)21-12-17(24)7-8-28-21/h5-8,11-12,14-15H,4,9-10,13H2,1-3H3/t14-,15-,34?/m0/s1
InChIKeyMSDLPSSVDHLWAE-ZKGKNJHHSA-N
MW532.44 g/mol
LogP4.85
Rot. Bonds7

About 1-[2-chloro-4-[(2S,3S)-4-(4-chloro-2-pyridinyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-3,3-difluoropentan-2-one

1-[2-chloro-4-[(2S,3S)-4-(4-chloro-2-pyridinyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-3,3-difluoropentan-2-one (PubChem CID 156760421) has the molecular formula C23H25Cl2F2N3O3S and a molecular weight of 532.44 g/mol. Its IUPAC name is 1-[2-chloro-4-[(2S,3S)-4-(4-chloro-2-pyridinyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-3,3-difluoropentan-2-one.

Molecular Properties

Compound Name1-[2-chloro-4-[(2S,3S)-4-(4-chloro-2-pyridinyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-3,3-difluoropentan-2-one
PubChem CID156760421
Molecular FormulaC23H25Cl2F2N3O3S
Molecular Weight532.44 g/mol
Exact Mass531.10
IUPAC Name1-[2-chloro-4-[(2S,3S)-4-(4-chloro-2-pyridinyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-3,3-difluoropentan-2-one
SMILESCCC(F)(F)C(=O)CS(=O)c1ccc(C(=O)N2CCN(c3cc(Cl)ccn3)[C@@H](C)[C@@H]2C)cc1Cl
InChIInChI=1S/C23H25Cl2F2N3O3S/c1-4-23(26,27)20(31)13-34(33)19-6-5-16(11-18(19)25)22(32)30-10-9-29(14(2)15(30)3)21-12-17(24)7-8-28-21/h5-8,11-12,14-15H,4,9-10,13H2,1-3H3/t14-,15-,34?/m0/s1
InChIKeyMSDLPSSVDHLWAE-ZKGKNJHHSA-N
XLogP4.85
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.44
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[2-chloro-4-[(2S,3S)-4-(4-chloro-2-pyridinyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-3,3-difluoropentan-2-one 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 1-[2-chloro-4-[(2S,3S)-4-(4-chloro-2-pyridinyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-3,3-difluoropentan-2-one?
The IUPAC name of 1-[2-chloro-4-[(2S,3S)-4-(4-chloro-2-pyridinyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-3,3-difluoropentan-2-one (CID 156760421) is 1-[2-chloro-4-[(2S,3S)-4-(4-chloro-2-pyridinyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-3,3-difluoropentan-2-one.
What is the SMILES notation for 1-[2-chloro-4-[(2S,3S)-4-(4-chloro-2-pyridinyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-3,3-difluoropentan-2-one?
The canonical SMILES for 1-[2-chloro-4-[(2S,3S)-4-(4-chloro-2-pyridinyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-3,3-difluoropentan-2-one is CCC(F)(F)C(=O)CS(=O)c1ccc(C(=O)N2CCN(c3cc(Cl)ccn3)[C@@H](C)[C@@H]2C)cc1Cl.
What is the InChIKey of 1-[2-chloro-4-[(2S,3S)-4-(4-chloro-2-pyridinyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-3,3-difluoropentan-2-one?
The InChIKey is MSDLPSSVDHLWAE-ZKGKNJHHSA-N. The full InChI is InChI=1S/C23H25Cl2F2N3O3S/c1-4-23(26,27)20(31)13-34(33)19-6-5-16(11-18(19)25)22(32)30-10-9-29(14(2)15(30)3)21-12-17(24)7-8-28-21/h5-8,11-12,14-15H,4,9-10,13H2,1-3H3/t14-,15-,34?/m0/s1.
What are the key properties of 1-[2-chloro-4-[(2S,3S)-4-(4-chloro-2-pyridinyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-3,3-difluoropentan-2-one?
1-[2-chloro-4-[(2S,3S)-4-(4-chloro-2-pyridinyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-3,3-difluoropentan-2-one has a molecular weight of 532.44 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[(2S,3S)-4-(4-chloro-2-pyridinyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-3,3-difluoropentan-2-one is sourced from PubChem (CID 156760421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).