(4-benzhydrylpiperazin-1-yl)-[(3S)-1-(2,5-dimethylphenyl)sulfonylpiperidin-3-yl]methanone

C31H37N3O3S — CID 125062280

IUPAC(4-benzhydrylpiperazin-1-yl)-[(3S)-1-(2,5-dimethylphenyl)sulfonylpiperidin-3-yl]methanone
SMILESCc1ccc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)C2)c1
InChIInChI=1S/C31H37N3O3S/c1-24-15-16-25(2)29(22-24)38(36,37)34-17-9-14-28(23-34)31(35)33-20-18-32(19-21-33)30(26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-16,22,28,30H,9,14,17-21,23H2,1-2H3/t28-/m0/s1
InChIKeyIXBNKZTYBQMKEA-NDEPHWFRSA-N
MW531.72 g/mol
LogP4.64
Rot. Bonds6

About (4-benzhydrylpiperazin-1-yl)-[(3S)-1-(2,5-dimethylphenyl)sulfonylpiperidin-3-yl]methanone

(4-benzhydrylpiperazin-1-yl)-[(3S)-1-(2,5-dimethylphenyl)sulfonylpiperidin-3-yl]methanone (PubChem CID 125062280) has the molecular formula C31H37N3O3S and a molecular weight of 531.72 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-1-yl)-[(3S)-1-(2,5-dimethylphenyl)sulfonylpiperidin-3-yl]methanone.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-1-yl)-[(3S)-1-(2,5-dimethylphenyl)sulfonylpiperidin-3-yl]methanone
PubChem CID125062280
Molecular FormulaC31H37N3O3S
Molecular Weight531.72 g/mol
Exact Mass531.26
IUPAC Name(4-benzhydrylpiperazin-1-yl)-[(3S)-1-(2,5-dimethylphenyl)sulfonylpiperidin-3-yl]methanone
SMILESCc1ccc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)C2)c1
InChIInChI=1S/C31H37N3O3S/c1-24-15-16-25(2)29(22-24)38(36,37)34-17-9-14-28(23-34)31(35)33-20-18-32(19-21-33)30(26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-16,22,28,30H,9,14,17-21,23H2,1-2H3/t28-/m0/s1
InChIKeyIXBNKZTYBQMKEA-NDEPHWFRSA-N
XLogP4.64
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.72
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-benzhydrylpiperazin-1-yl)-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]methanone
CID 100780620
(4-benzhydrylpiperazin-1-yl)-[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone
CID 30156942
[1-(2,5-dimethylphenyl)sulfonylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 49457529
(4-benzylpiperidin-1-yl)-[(3R)-1-(2,5-dimethylphenyl)sulfonylpiperidin-3-yl]methanone
CID 100780199
1-(2,5-dimethylphenyl)sulfonyl-N-(1-phenylethyl)piperidine-3-carboxamide
CID 133254929
(3R)-N-benzhydryl-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 100780299
(3R)-3-(4-benzhydrylpiperazine-1-carbonyl)-N,N-dimethylpiperidine-1-sulfonamide
CID 99953989
cyclopentyl-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 8924226
(3R)-N-benzyl-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 100779953
(3R)-N,N-dibenzyl-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 100780190
(3R)-1-(2,5-dimethylphenyl)sulfonyl-N-propan-2-ylpiperidine-3-carboxamide
CID 100779917
[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-[(3S)-1-(thiophene-2-carbonyl)piperidin-3-yl]methanone
CID 39977467

Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-1-yl)-[(3S)-1-(2,5-dimethylphenyl)sulfonylpiperidin-3-yl]methanone?
The IUPAC name of (4-benzhydrylpiperazin-1-yl)-[(3S)-1-(2,5-dimethylphenyl)sulfonylpiperidin-3-yl]methanone (CID 125062280) is (4-benzhydrylpiperazin-1-yl)-[(3S)-1-(2,5-dimethylphenyl)sulfonylpiperidin-3-yl]methanone.
What is the SMILES notation for (4-benzhydrylpiperazin-1-yl)-[(3S)-1-(2,5-dimethylphenyl)sulfonylpiperidin-3-yl]methanone?
The canonical SMILES for (4-benzhydrylpiperazin-1-yl)-[(3S)-1-(2,5-dimethylphenyl)sulfonylpiperidin-3-yl]methanone is Cc1ccc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)C2)c1.
What is the InChIKey of (4-benzhydrylpiperazin-1-yl)-[(3S)-1-(2,5-dimethylphenyl)sulfonylpiperidin-3-yl]methanone?
The InChIKey is IXBNKZTYBQMKEA-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H37N3O3S/c1-24-15-16-25(2)29(22-24)38(36,37)34-17-9-14-28(23-34)31(35)33-20-18-32(19-21-33)30(26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-16,22,28,30H,9,14,17-21,23H2,1-2H3/t28-/m0/s1.
What are the key properties of (4-benzhydrylpiperazin-1-yl)-[(3S)-1-(2,5-dimethylphenyl)sulfonylpiperidin-3-yl]methanone?
(4-benzhydrylpiperazin-1-yl)-[(3S)-1-(2,5-dimethylphenyl)sulfonylpiperidin-3-yl]methanone has a molecular weight of 531.72 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzhydrylpiperazin-1-yl)-[(3S)-1-(2,5-dimethylphenyl)sulfonylpiperidin-3-yl]methanone is sourced from PubChem (CID 125062280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).