1-benzylsulfonyl-N-(2-methoxy-5-methylphenyl)piperidine-3-carboxamide

C21H26N2O4S — CID 50809020

IUPAC1-benzylsulfonyl-N-(2-methoxy-5-methylphenyl)piperidine-3-carboxamide
SMILESCOc1ccc(C)cc1NC(=O)C1CCCN(S(=O)(=O)Cc2ccccc2)C1
InChIInChI=1S/C21H26N2O4S/c1-16-10-11-20(27-2)19(13-16)22-21(24)18-9-6-12-23(14-18)28(25,26)15-17-7-4-3-5-8-17/h3-5,7-8,10-11,13,18H,6,9,12,14-15H2,1-2H3,(H,22,24)
InChIKeyWSIOYHDARKSHFH-UHFFFAOYSA-N
MW402.52 g/mol
LogP3.18
Rot. Bonds6

About 1-benzylsulfonyl-N-(2-methoxy-5-methylphenyl)piperidine-3-carboxamide

1-benzylsulfonyl-N-(2-methoxy-5-methylphenyl)piperidine-3-carboxamide (PubChem CID 50809020) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is 1-benzylsulfonyl-N-(2-methoxy-5-methylphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-benzylsulfonyl-N-(2-methoxy-5-methylphenyl)piperidine-3-carboxamide
PubChem CID50809020
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name1-benzylsulfonyl-N-(2-methoxy-5-methylphenyl)piperidine-3-carboxamide
SMILESCOc1ccc(C)cc1NC(=O)C1CCCN(S(=O)(=O)Cc2ccccc2)C1
InChIInChI=1S/C21H26N2O4S/c1-16-10-11-20(27-2)19(13-16)22-21(24)18-9-6-12-23(14-18)28(25,26)15-17-7-4-3-5-8-17/h3-5,7-8,10-11,13,18H,6,9,12,14-15H2,1-2H3,(H,22,24)
InChIKeyWSIOYHDARKSHFH-UHFFFAOYSA-N
XLogP3.18
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-benzylsulfonyl-N-(4-chloro-2,5-dimethoxyphenyl)piperidine-3-carboxamide
CID 92641388
1-(benzenesulfonyl)-N-(2-methoxy-5-methylphenyl)piperidine-3-carboxamide
CID 2985320
N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 133168030
(3S)-1-[(2-chlorophenyl)methylsulfonyl]-N-(2,5-dimethoxyphenyl)piperidine-3-carboxamide
CID 92641571
1-benzylsulfonyl-N-(2-bromophenyl)piperidine-3-carboxamide
CID 50808819
N-(2-methoxy-5-methylphenyl)-4-(pyrrolidin-1-ylsulfonylmethyl)benzamide
CID 46763715
(3R)-N-(2,5-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1078448
N-(2,5-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 3151849
(3R)-1-benzylsulfonyl-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide
CID 92642299
(3R)-N-(2,3-dimethylphenyl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 40595931
(3R)-1-[(4-chlorophenyl)methylsulfonyl]-N-(2,4-dimethoxyphenyl)piperidine-3-carboxamide
CID 92641921
(3S)-N-(2,4-dimethoxyphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641443

Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-N-(2-methoxy-5-methylphenyl)piperidine-3-carboxamide?
The IUPAC name of 1-benzylsulfonyl-N-(2-methoxy-5-methylphenyl)piperidine-3-carboxamide (CID 50809020) is 1-benzylsulfonyl-N-(2-methoxy-5-methylphenyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-benzylsulfonyl-N-(2-methoxy-5-methylphenyl)piperidine-3-carboxamide?
The canonical SMILES for 1-benzylsulfonyl-N-(2-methoxy-5-methylphenyl)piperidine-3-carboxamide is COc1ccc(C)cc1NC(=O)C1CCCN(S(=O)(=O)Cc2ccccc2)C1.
What is the InChIKey of 1-benzylsulfonyl-N-(2-methoxy-5-methylphenyl)piperidine-3-carboxamide?
The InChIKey is WSIOYHDARKSHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-16-10-11-20(27-2)19(13-16)22-21(24)18-9-6-12-23(14-18)28(25,26)15-17-7-4-3-5-8-17/h3-5,7-8,10-11,13,18H,6,9,12,14-15H2,1-2H3,(H,22,24).
What are the key properties of 1-benzylsulfonyl-N-(2-methoxy-5-methylphenyl)piperidine-3-carboxamide?
1-benzylsulfonyl-N-(2-methoxy-5-methylphenyl)piperidine-3-carboxamide has a molecular weight of 402.52 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonyl-N-(2-methoxy-5-methylphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 50809020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).