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

C31H37N3O3S — CID 100780620

IUPAC(4-benzhydrylpiperazin-1-yl)-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]methanone
SMILESCc1ccc(C)c(S(=O)(=O)N2CCC(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)CC2)c1
InChIInChI=1S/C31H37N3O3S/c1-24-13-14-25(2)29(23-24)38(36,37)34-17-15-28(16-18-34)31(35)33-21-19-32(20-22-33)30(26-9-5-3-6-10-26)27-11-7-4-8-12-27/h3-14,23,28,30H,15-22H2,1-2H3
InChIKeyXGXCKENUTLQRLW-UHFFFAOYSA-N
MW531.72 g/mol
LogP4.64
Rot. Bonds6

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

(4-benzhydrylpiperazin-1-yl)-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]methanone (PubChem CID 100780620) has the molecular formula C31H37N3O3S and a molecular weight of 531.72 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-1-yl)-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]methanone.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-1-yl)-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]methanone
PubChem CID100780620
Molecular FormulaC31H37N3O3S
Molecular Weight531.72 g/mol
Exact Mass531.26
IUPAC Name(4-benzhydrylpiperazin-1-yl)-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]methanone
SMILESCc1ccc(C)c(S(=O)(=O)N2CCC(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)CC2)c1
InChIInChI=1S/C31H37N3O3S/c1-24-13-14-25(2)29(23-24)38(36,37)34-17-15-28(16-18-34)31(35)33-21-19-32(20-22-33)30(26-9-5-3-6-10-26)27-11-7-4-8-12-27/h3-14,23,28,30H,15-22H2,1-2H3
InChIKeyXGXCKENUTLQRLW-UHFFFAOYSA-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

Analyze (4-benzhydrylpiperazin-1-yl)-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]methanone with MolForge

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Related Compounds

(4-benzhydrylpiperazin-1-yl)-[(3S)-1-(2,5-dimethylphenyl)sulfonylpiperidin-3-yl]methanone
CID 125062280
cyclopentyl-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 8924226
1-(2,5-dimethylphenyl)sulfonyl-N-(1-phenylethyl)piperidine-4-carboxamide
CID 133255017
1-(2,5-dimethylphenyl)sulfonyl-N-[(1R)-1-phenylethyl]piperidine-4-carboxamide
CID 100780467
[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 26051093
(4-benzhydrylpiperazin-1-yl)-[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone
CID 30156942
[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone
CID 120617014
1-[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]-N-phenylpiperidine-4-carboxamide
CID 41499726
[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 31951631
(4-benzhydrylpiperazin-1-yl)-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]methanone
CID 90611224
(4-benzhydrylpiperazin-1-yl)-[(2R)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
CID 30128010
ethyl 4-(4-benzhydrylpiperazine-1-carbonyl)piperidine-1-carboxylate
CID 34292601

Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-1-yl)-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]methanone?
The IUPAC name of (4-benzhydrylpiperazin-1-yl)-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]methanone (CID 100780620) is (4-benzhydrylpiperazin-1-yl)-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]methanone.
What is the SMILES notation for (4-benzhydrylpiperazin-1-yl)-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]methanone?
The canonical SMILES for (4-benzhydrylpiperazin-1-yl)-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]methanone is Cc1ccc(C)c(S(=O)(=O)N2CCC(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)CC2)c1.
What is the InChIKey of (4-benzhydrylpiperazin-1-yl)-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]methanone?
The InChIKey is XGXCKENUTLQRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O3S/c1-24-13-14-25(2)29(23-24)38(36,37)34-17-15-28(16-18-34)31(35)33-21-19-32(20-22-33)30(26-9-5-3-6-10-26)27-11-7-4-8-12-27/h3-14,23,28,30H,15-22H2,1-2H3.
What are the key properties of (4-benzhydrylpiperazin-1-yl)-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]methanone?
(4-benzhydrylpiperazin-1-yl)-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-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)-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]methanone is sourced from PubChem (CID 100780620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).