[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-[(3S)-1-(thiophene-2-carbonyl)piperidin-3-yl]methanone

C23H29N3O4S2 — CID 39977467

IUPAC[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-[(3S)-1-(thiophene-2-carbonyl)piperidin-3-yl]methanone
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)[C@H]3CCCN(C(=O)c4cccs4)C3)CC2)c1
InChIInChI=1S/C23H29N3O4S2/c1-17-7-8-18(2)21(15-17)32(29,30)26-12-10-24(11-13-26)22(27)19-5-3-9-25(16-19)23(28)20-6-4-14-31-20/h4,6-8,14-15,19H,3,5,9-13,16H2,1-2H3/t19-/m0/s1
InChIKeyIKVCHDQHSGINKT-IBGZPJMESA-N
MW475.64 g/mol
LogP2.75
Rot. Bonds4

About [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-[(3S)-1-(thiophene-2-carbonyl)piperidin-3-yl]methanone

[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-[(3S)-1-(thiophene-2-carbonyl)piperidin-3-yl]methanone (PubChem CID 39977467) has the molecular formula C23H29N3O4S2 and a molecular weight of 475.64 g/mol. Its IUPAC name is [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-[(3S)-1-(thiophene-2-carbonyl)piperidin-3-yl]methanone.

Molecular Properties

Compound Name[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-[(3S)-1-(thiophene-2-carbonyl)piperidin-3-yl]methanone
PubChem CID39977467
Molecular FormulaC23H29N3O4S2
Molecular Weight475.64 g/mol
Exact Mass475.16
IUPAC Name[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-[(3S)-1-(thiophene-2-carbonyl)piperidin-3-yl]methanone
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)[C@H]3CCCN(C(=O)c4cccs4)C3)CC2)c1
InChIInChI=1S/C23H29N3O4S2/c1-17-7-8-18(2)21(15-17)32(29,30)26-12-10-24(11-13-26)22(27)19-5-3-9-25(16-19)23(28)20-6-4-14-31-20/h4,6-8,14-15,19H,3,5,9-13,16H2,1-2H3/t19-/m0/s1
InChIKeyIKVCHDQHSGINKT-IBGZPJMESA-N
XLogP2.75
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.64
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-[(3S)-1-(thiophene-2-carbonyl)piperidin-3-yl]methanone with MolForge

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Related Compounds

[1-(2,5-dimethylphenyl)sulfonylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 49457529
cyclopentyl-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 8924226
(3R)-N-[4-methyl-3-[(3-methylphenyl)sulfamoyl]phenyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 51933370
(3S)-N-(2,4-dimethylphenyl)-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 95160432
(4-benzhydrylpiperazin-1-yl)-[(3S)-1-(2,5-dimethylphenyl)sulfonylpiperidin-3-yl]methanone
CID 125062280
piperidin-1-yl-[1-(thiophene-2-carbonyl)azetidin-3-yl]methanone
CID 90510983
[4-(2-methylpropyl)piperazin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-3-yl]methanone
CID 134034140
[4-(2-hydroxyphenyl)piperazin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-3-yl]methanone
CID 43053394
(4-benzylpiperidin-1-yl)-[(3R)-1-(2,5-dimethylphenyl)sulfonylpiperidin-3-yl]methanone
CID 100780199
N-(2-fluoro-5-methylphenyl)-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 134062205
[4-(4-fluorobenzoyl)piperazin-1-yl]-[(3R)-1-(thiophene-2-carbonyl)piperidin-3-yl]methanone
CID 38390032
[4-(4-fluorobenzoyl)piperazin-1-yl]-[(3S)-1-(thiophene-2-carbonyl)piperidin-3-yl]methanone
CID 38390036

Frequently Asked Questions

What is the IUPAC name of [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-[(3S)-1-(thiophene-2-carbonyl)piperidin-3-yl]methanone?
The IUPAC name of [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-[(3S)-1-(thiophene-2-carbonyl)piperidin-3-yl]methanone (CID 39977467) is [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-[(3S)-1-(thiophene-2-carbonyl)piperidin-3-yl]methanone.
What is the SMILES notation for [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-[(3S)-1-(thiophene-2-carbonyl)piperidin-3-yl]methanone?
The canonical SMILES for [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-[(3S)-1-(thiophene-2-carbonyl)piperidin-3-yl]methanone is Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)[C@H]3CCCN(C(=O)c4cccs4)C3)CC2)c1.
What is the InChIKey of [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-[(3S)-1-(thiophene-2-carbonyl)piperidin-3-yl]methanone?
The InChIKey is IKVCHDQHSGINKT-IBGZPJMESA-N. The full InChI is InChI=1S/C23H29N3O4S2/c1-17-7-8-18(2)21(15-17)32(29,30)26-12-10-24(11-13-26)22(27)19-5-3-9-25(16-19)23(28)20-6-4-14-31-20/h4,6-8,14-15,19H,3,5,9-13,16H2,1-2H3/t19-/m0/s1.
What are the key properties of [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-[(3S)-1-(thiophene-2-carbonyl)piperidin-3-yl]methanone?
[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-[(3S)-1-(thiophene-2-carbonyl)piperidin-3-yl]methanone has a molecular weight of 475.64 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-[(3S)-1-(thiophene-2-carbonyl)piperidin-3-yl]methanone is sourced from PubChem (CID 39977467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).