(3S)-1-[(2-chlorophenyl)methylsulfonyl]-N-(2,5-dimethoxyphenyl)piperidine-3-carboxamide

C21H25ClN2O5S — CID 92641571

IUPAC(3S)-1-[(2-chlorophenyl)methylsulfonyl]-N-(2,5-dimethoxyphenyl)piperidine-3-carboxamide
SMILESCOc1ccc(OC)c(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccccc3Cl)C2)c1
InChIInChI=1S/C21H25ClN2O5S/c1-28-17-9-10-20(29-2)19(12-17)23-21(25)15-7-5-11-24(13-15)30(26,27)14-16-6-3-4-8-18(16)22/h3-4,6,8-10,12,15H,5,7,11,13-14H2,1-2H3,(H,23,25)/t15-/m0/s1
InChIKeyKNUFSBSYSMKNRB-HNNXBMFYSA-N
MW452.96 g/mol
LogP3.54
Rot. Bonds7

About (3S)-1-[(2-chlorophenyl)methylsulfonyl]-N-(2,5-dimethoxyphenyl)piperidine-3-carboxamide

(3S)-1-[(2-chlorophenyl)methylsulfonyl]-N-(2,5-dimethoxyphenyl)piperidine-3-carboxamide (PubChem CID 92641571) has the molecular formula C21H25ClN2O5S and a molecular weight of 452.96 g/mol. Its IUPAC name is (3S)-1-[(2-chlorophenyl)methylsulfonyl]-N-(2,5-dimethoxyphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(2-chlorophenyl)methylsulfonyl]-N-(2,5-dimethoxyphenyl)piperidine-3-carboxamide
PubChem CID92641571
Molecular FormulaC21H25ClN2O5S
Molecular Weight452.96 g/mol
Exact Mass452.12
IUPAC Name(3S)-1-[(2-chlorophenyl)methylsulfonyl]-N-(2,5-dimethoxyphenyl)piperidine-3-carboxamide
SMILESCOc1ccc(OC)c(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccccc3Cl)C2)c1
InChIInChI=1S/C21H25ClN2O5S/c1-28-17-9-10-20(29-2)19(12-17)23-21(25)15-7-5-11-24(13-15)30(26,27)14-16-6-3-4-8-18(16)22/h3-4,6,8-10,12,15H,5,7,11,13-14H2,1-2H3,(H,23,25)/t15-/m0/s1
InChIKeyKNUFSBSYSMKNRB-HNNXBMFYSA-N
XLogP3.54
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.96
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-(2,4-dimethoxyphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641443
(3R)-1-benzylsulfonyl-N-(4-chloro-2,5-dimethoxyphenyl)piperidine-3-carboxamide
CID 92641388
(3R)-1-[(4-chlorophenyl)methylsulfonyl]-N-(2,4-dimethoxyphenyl)piperidine-3-carboxamide
CID 92641921
(3R)-1-[(2-chlorophenyl)methylsulfonyl]-N-(2-methylsulfanylphenyl)piperidine-3-carboxamide
CID 92641636
1-benzylsulfonyl-N-(2-methoxy-5-methylphenyl)piperidine-3-carboxamide
CID 50809020
1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-(2,5-dimethoxyphenyl)piperidine-3-carboxamide
CID 6495112
(3R)-1-[(2-chlorophenyl)methylsulfonyl]-N-(2,3-dimethylphenyl)piperidine-3-carboxamide
CID 92641578
(3R)-1-[(2-chlorophenyl)methylsulfonyl]-N-naphthalen-1-ylpiperidine-3-carboxamide
CID 92641554
(3S)-N-(5-chloro-2-phenoxyphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641505
(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
(3S)-1-[(2-chlorophenyl)methylsulfonyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide
CID 92641545

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2-chlorophenyl)methylsulfonyl]-N-(2,5-dimethoxyphenyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[(2-chlorophenyl)methylsulfonyl]-N-(2,5-dimethoxyphenyl)piperidine-3-carboxamide (CID 92641571) is (3S)-1-[(2-chlorophenyl)methylsulfonyl]-N-(2,5-dimethoxyphenyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[(2-chlorophenyl)methylsulfonyl]-N-(2,5-dimethoxyphenyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[(2-chlorophenyl)methylsulfonyl]-N-(2,5-dimethoxyphenyl)piperidine-3-carboxamide is COc1ccc(OC)c(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccccc3Cl)C2)c1.
What is the InChIKey of (3S)-1-[(2-chlorophenyl)methylsulfonyl]-N-(2,5-dimethoxyphenyl)piperidine-3-carboxamide?
The InChIKey is KNUFSBSYSMKNRB-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H25ClN2O5S/c1-28-17-9-10-20(29-2)19(12-17)23-21(25)15-7-5-11-24(13-15)30(26,27)14-16-6-3-4-8-18(16)22/h3-4,6,8-10,12,15H,5,7,11,13-14H2,1-2H3,(H,23,25)/t15-/m0/s1.
What are the key properties of (3S)-1-[(2-chlorophenyl)methylsulfonyl]-N-(2,5-dimethoxyphenyl)piperidine-3-carboxamide?
(3S)-1-[(2-chlorophenyl)methylsulfonyl]-N-(2,5-dimethoxyphenyl)piperidine-3-carboxamide has a molecular weight of 452.96 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2-chlorophenyl)methylsulfonyl]-N-(2,5-dimethoxyphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 92641571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).