1-benzylsulfonyl-N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]piperidine-4-carboxamide

C22H32N4O3S — CID 55783485

IUPAC1-benzylsulfonyl-N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]piperidine-4-carboxamide
SMILESCc1cc(C)n(CC(C)CNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)n1
InChIInChI=1S/C22H32N4O3S/c1-17(15-26-19(3)13-18(2)24-26)14-23-22(27)21-9-11-25(12-10-21)30(28,29)16-20-7-5-4-6-8-20/h4-8,13,17,21H,9-12,14-16H2,1-3H3,(H,23,27)
InChIKeyOJTXWUDSKWUEHT-UHFFFAOYSA-N
MW432.59 g/mol
LogP2.49
Rot. Bonds8

About 1-benzylsulfonyl-N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]piperidine-4-carboxamide

1-benzylsulfonyl-N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]piperidine-4-carboxamide (PubChem CID 55783485) has the molecular formula C22H32N4O3S and a molecular weight of 432.59 g/mol. Its IUPAC name is 1-benzylsulfonyl-N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-benzylsulfonyl-N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]piperidine-4-carboxamide
PubChem CID55783485
Molecular FormulaC22H32N4O3S
Molecular Weight432.59 g/mol
Exact Mass432.22
IUPAC Name1-benzylsulfonyl-N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]piperidine-4-carboxamide
SMILESCc1cc(C)n(CC(C)CNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)n1
InChIInChI=1S/C22H32N4O3S/c1-17(15-26-19(3)13-18(2)24-26)14-23-22(27)21-9-11-25(12-10-21)30(28,29)16-20-7-5-4-6-8-20/h4-8,13,17,21H,9-12,14-16H2,1-3H3,(H,23,27)
InChIKeyOJTXWUDSKWUEHT-UHFFFAOYSA-N
XLogP2.49
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3-methylphenyl)methylsulfonyl]-N-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]piperidine-4-carboxamide
CID 95880409
1-[(3,4-dichlorophenyl)methylsulfonyl]-N-(2-phenylpropyl)piperidine-4-carboxamide
CID 133164298
1-benzylsulfonyl-N-[(2S)-4-phenylbutan-2-yl]piperidine-4-carboxamide
CID 29204152
1-benzylsulfonyl-N-[(1S)-1-phenylpropyl]piperidine-4-carboxamide
CID 92676349
4-(cyclopropanecarbonylamino)-N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]benzamide
CID 55783643
1-benzylsulfonyl-N-[(2S)-1-methoxypropan-2-yl]piperidine-4-carboxamide
CID 29204159
N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-4-(methylsulfonylmethyl)benzamide
CID 51953821
1-benzylsulfonyl-N-[2-methyl-1-(2-methylphenyl)propyl]piperidine-4-carboxamide
CID 86939529
N-[(2R)-2-benzylbutyl]-1-ethylsulfonylpiperidine-4-carboxamide
CID 95554605
4-[(1-benzylsulfonylpiperidine-4-carbonyl)amino]-2-methylbenzoic acid
CID 75429385
1-benzylsulfonyl-N-[4-(4-methylpiperazin-1-yl)butyl]piperidine-4-carboxamide
CID 55691039
N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]furan-2-carboxamide
CID 94182049

Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]piperidine-4-carboxamide?
The IUPAC name of 1-benzylsulfonyl-N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]piperidine-4-carboxamide (CID 55783485) is 1-benzylsulfonyl-N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-benzylsulfonyl-N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]piperidine-4-carboxamide?
The canonical SMILES for 1-benzylsulfonyl-N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]piperidine-4-carboxamide is Cc1cc(C)n(CC(C)CNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)n1.
What is the InChIKey of 1-benzylsulfonyl-N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]piperidine-4-carboxamide?
The InChIKey is OJTXWUDSKWUEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3S/c1-17(15-26-19(3)13-18(2)24-26)14-23-22(27)21-9-11-25(12-10-21)30(28,29)16-20-7-5-4-6-8-20/h4-8,13,17,21H,9-12,14-16H2,1-3H3,(H,23,27).
What are the key properties of 1-benzylsulfonyl-N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]piperidine-4-carboxamide?
1-benzylsulfonyl-N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]piperidine-4-carboxamide has a molecular weight of 432.59 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonyl-N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]piperidine-4-carboxamide is sourced from PubChem (CID 55783485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).