[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S,4S)-3-(3-chlorophenyl)sulfonyl-4-(2-methylphenyl)piperidin-3-yl]methanone

C30H33Cl2N3O3S — CID 68730477

About [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S,4S)-3-(3-chlorophenyl)sulfonyl-4-(2-methylphenyl)piperidin-3-yl]methanone

[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S,4S)-3-(3-chlorophenyl)sulfonyl-4-(2-methylphenyl)piperidin-3-yl]methanone (PubChem CID 68730477) has the molecular formula C30H33Cl2N3O3S and a molecular weight of 586.59 g/mol. Its IUPAC name is [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S,4S)-3-(3-chlorophenyl)sulfonyl-4-(2-methylphenyl)piperidin-3-yl]methanone.

Molecular Properties

• Compound Name: [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S,4S)-3-(3-chlorophenyl)sulfonyl-4-(2-methylphenyl)piperidin-3-yl]methanone
• PubChem CID: 68730477
• Molecular Formula: C30H33Cl2N3O3S
• Molecular Weight: 586.59 g/mol
• Exact Mass: 585.16
• IUPAC Name: [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S,4S)-3-(3-chlorophenyl)sulfonyl-4-(2-methylphenyl)piperidin-3-yl]methanone
• SMILES: Cc1ccccc1[C@@H]1CCNC[C@@]1(C(=O)N1CCN(c2cc(Cl)ccc2C)CC1)S(=O)(=O)c1cccc(Cl)c1
• InChI: InChI=1S/C30H33Cl2N3O3S/c1-21-6-3-4-9-26(21)27-12-13-33-20-30(27,39(37,38)25-8-5-7-23(31)18-25)29(36)35-16-14-34(15-17-35)28-19-24(32)11-10-22(28)2/h3-11,18-19,27,33H,12-17,20H2,1-2H3/t27-,30+/m0/s1
• InChIKey: OBDJFNXPCKFZGM-BHBYDHKZSA-N
• XLogP: 5.25
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.59
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S,4S)-3-(3-chlorophenyl)sulfonyl-4-(2-methylphenyl)piperidin-3-yl]methanone?

The IUPAC name of [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S,4S)-3-(3-chlorophenyl)sulfonyl-4-(2-methylphenyl)piperidin-3-yl]methanone (CID 68730477) is [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S,4S)-3-(3-chlorophenyl)sulfonyl-4-(2-methylphenyl)piperidin-3-yl]methanone.

What is the SMILES notation for [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S,4S)-3-(3-chlorophenyl)sulfonyl-4-(2-methylphenyl)piperidin-3-yl]methanone?

The canonical SMILES for [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S,4S)-3-(3-chlorophenyl)sulfonyl-4-(2-methylphenyl)piperidin-3-yl]methanone is Cc1ccccc1[C@@H]1CCNC[C@@]1(C(=O)N1CCN(c2cc(Cl)ccc2C)CC1)S(=O)(=O)c1cccc(Cl)c1.

What is the InChIKey of [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S,4S)-3-(3-chlorophenyl)sulfonyl-4-(2-methylphenyl)piperidin-3-yl]methanone?

The InChIKey is OBDJFNXPCKFZGM-BHBYDHKZSA-N. The full InChI is InChI=1S/C30H33Cl2N3O3S/c1-21-6-3-4-9-26(21)27-12-13-33-20-30(27,39(37,38)25-8-5-7-23(31)18-25)29(36)35-16-14-34(15-17-35)28-19-24(32)11-10-22(28)2/h3-11,18-19,27,33H,12-17,20H2,1-2H3/t27-,30+/m0/s1.

What are the key properties of [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S,4S)-3-(3-chlorophenyl)sulfonyl-4-(2-methylphenyl)piperidin-3-yl]methanone?

[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S,4S)-3-(3-chlorophenyl)sulfonyl-4-(2-methylphenyl)piperidin-3-yl]methanone has a molecular weight of 586.59 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S,4S)-3-(3-chlorophenyl)sulfonyl-4-(2-methylphenyl)piperidin-3-yl]methanone is sourced from PubChem (CID 68730477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).