1-(2,5-dimethylphenyl)sulfonyl-N-(2-phenylsulfanylphenyl)piperidine-4-carboxamide

C26H28N2O3S2 — CID 100780650

IUPAC1-(2,5-dimethylphenyl)sulfonyl-N-(2-phenylsulfanylphenyl)piperidine-4-carboxamide
SMILESCc1ccc(C)c(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3Sc3ccccc3)CC2)c1
InChIInChI=1S/C26H28N2O3S2/c1-19-12-13-20(2)25(18-19)33(30,31)28-16-14-21(15-17-28)26(29)27-23-10-6-7-11-24(23)32-22-8-4-3-5-9-22/h3-13,18,21H,14-17H2,1-2H3,(H,27,29)
InChIKeyDIWQHTCXGDCQPM-UHFFFAOYSA-N
MW480.66 g/mol
LogP5.49
Rot. Bonds6

About 1-(2,5-dimethylphenyl)sulfonyl-N-(2-phenylsulfanylphenyl)piperidine-4-carboxamide

1-(2,5-dimethylphenyl)sulfonyl-N-(2-phenylsulfanylphenyl)piperidine-4-carboxamide (PubChem CID 100780650) has the molecular formula C26H28N2O3S2 and a molecular weight of 480.66 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)sulfonyl-N-(2-phenylsulfanylphenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)sulfonyl-N-(2-phenylsulfanylphenyl)piperidine-4-carboxamide
PubChem CID100780650
Molecular FormulaC26H28N2O3S2
Molecular Weight480.66 g/mol
Exact Mass480.15
IUPAC Name1-(2,5-dimethylphenyl)sulfonyl-N-(2-phenylsulfanylphenyl)piperidine-4-carboxamide
SMILESCc1ccc(C)c(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3Sc3ccccc3)CC2)c1
InChIInChI=1S/C26H28N2O3S2/c1-19-12-13-20(2)25(18-19)33(30,31)28-16-14-21(15-17-28)26(29)27-23-10-6-7-11-24(23)32-22-8-4-3-5-9-22/h3-13,18,21H,14-17H2,1-2H3,(H,27,29)
InChIKeyDIWQHTCXGDCQPM-UHFFFAOYSA-N
XLogP5.49
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.66
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-phenyl-N-(2-phenylsulfanylphenyl)piperidine-4-carboxamide
CID 17152506
N-(2-acetylphenyl)-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 26067591
1-(2,5-dimethylphenyl)sulfonyl-N-ethylpiperidine-4-carboxamide
CID 27234823
1-(2,4-dimethylphenyl)sulfonyl-N-(2-piperidin-1-ylphenyl)piperidine-4-carboxamide
CID 26520191
(3S)-1-(2,5-dimethylphenyl)sulfonyl-N-(2-fluorophenyl)piperidine-3-carboxamide
CID 125061964
N-(4-cyanophenyl)-1-(2,5-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 113008844
N-(3-cyanophenyl)-1-(2,5-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 100780352
N-(2-cyclopentylsulfanylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 32559118
1-[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]-N-phenylpiperidine-4-carboxamide
CID 41499726
N-(2-methylphenyl)-1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
CID 16935080

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)sulfonyl-N-(2-phenylsulfanylphenyl)piperidine-4-carboxamide?
The IUPAC name of 1-(2,5-dimethylphenyl)sulfonyl-N-(2-phenylsulfanylphenyl)piperidine-4-carboxamide (CID 100780650) is 1-(2,5-dimethylphenyl)sulfonyl-N-(2-phenylsulfanylphenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(2,5-dimethylphenyl)sulfonyl-N-(2-phenylsulfanylphenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(2,5-dimethylphenyl)sulfonyl-N-(2-phenylsulfanylphenyl)piperidine-4-carboxamide is Cc1ccc(C)c(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3Sc3ccccc3)CC2)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)sulfonyl-N-(2-phenylsulfanylphenyl)piperidine-4-carboxamide?
The InChIKey is DIWQHTCXGDCQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3S2/c1-19-12-13-20(2)25(18-19)33(30,31)28-16-14-21(15-17-28)26(29)27-23-10-6-7-11-24(23)32-22-8-4-3-5-9-22/h3-13,18,21H,14-17H2,1-2H3,(H,27,29).
What are the key properties of 1-(2,5-dimethylphenyl)sulfonyl-N-(2-phenylsulfanylphenyl)piperidine-4-carboxamide?
1-(2,5-dimethylphenyl)sulfonyl-N-(2-phenylsulfanylphenyl)piperidine-4-carboxamide has a molecular weight of 480.66 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)sulfonyl-N-(2-phenylsulfanylphenyl)piperidine-4-carboxamide is sourced from PubChem (CID 100780650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).