(3R)-1-benzylsulfonyl-N-(4-chloro-2,5-dimethoxyphenyl)piperidine-3-carboxamide

C21H25ClN2O5S — CID 92641388

IUPAC(3R)-1-benzylsulfonyl-N-(4-chloro-2,5-dimethoxyphenyl)piperidine-3-carboxamide
SMILESCOc1cc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccccc3)C2)c(OC)cc1Cl
InChIInChI=1S/C21H25ClN2O5S/c1-28-19-12-18(20(29-2)11-17(19)22)23-21(25)16-9-6-10-24(13-16)30(26,27)14-15-7-4-3-5-8-15/h3-5,7-8,11-12,16H,6,9-10,13-14H2,1-2H3,(H,23,25)/t16-/m1/s1
InChIKeyICTCLBFCKOZBEE-MRXNPFEDSA-N
MW452.96 g/mol
LogP3.54
Rot. Bonds7

About (3R)-1-benzylsulfonyl-N-(4-chloro-2,5-dimethoxyphenyl)piperidine-3-carboxamide

(3R)-1-benzylsulfonyl-N-(4-chloro-2,5-dimethoxyphenyl)piperidine-3-carboxamide (PubChem CID 92641388) has the molecular formula C21H25ClN2O5S and a molecular weight of 452.96 g/mol. Its IUPAC name is (3R)-1-benzylsulfonyl-N-(4-chloro-2,5-dimethoxyphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-benzylsulfonyl-N-(4-chloro-2,5-dimethoxyphenyl)piperidine-3-carboxamide
PubChem CID92641388
Molecular FormulaC21H25ClN2O5S
Molecular Weight452.96 g/mol
Exact Mass452.12
IUPAC Name(3R)-1-benzylsulfonyl-N-(4-chloro-2,5-dimethoxyphenyl)piperidine-3-carboxamide
SMILESCOc1cc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccccc3)C2)c(OC)cc1Cl
InChIInChI=1S/C21H25ClN2O5S/c1-28-19-12-18(20(29-2)11-17(19)22)23-21(25)16-9-6-10-24(13-16)30(26,27)14-15-7-4-3-5-8-15/h3-5,7-8,11-12,16H,6,9-10,13-14H2,1-2H3,(H,23,25)/t16-/m1/s1
InChIKeyICTCLBFCKOZBEE-MRXNPFEDSA-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

1-benzylsulfonyl-N-(2-methoxy-5-methylphenyl)piperidine-3-carboxamide
CID 50809020
N-(4-chloro-2,5-dimethoxyphenyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 6458686
(3S)-1-[(2-chlorophenyl)methylsulfonyl]-N-(2,5-dimethoxyphenyl)piperidine-3-carboxamide
CID 92641571
(3R)-1-[(4-chlorophenyl)methylsulfonyl]-N-(2,4-dimethoxyphenyl)piperidine-3-carboxamide
CID 92641921
methyl 2-[[(3S)-1-[(4-chlorophenyl)methylsulfonyl]piperidine-3-carbonyl]amino]benzoate
CID 92641920
N-(4-chloro-2,5-dimethoxyphenyl)-4-(piperidin-1-ylsulfonylmethyl)benzamide
CID 30395840
1-benzylsulfonyl-N-(2-bromophenyl)piperidine-3-carboxamide
CID 50808819
(3S)-1-benzylsulfonyl-N'-(cyclopropanecarbonyl)piperidine-3-carbohydrazide
CID 1444999
1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]piperidine-3-carboxamide
CID 43904662
1-benzylsulfonyl-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 50808749
N-(3-chloro-2-methylphenyl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 50811103
(3S)-N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 30156324

Frequently Asked Questions

What is the IUPAC name of (3R)-1-benzylsulfonyl-N-(4-chloro-2,5-dimethoxyphenyl)piperidine-3-carboxamide?
The IUPAC name of (3R)-1-benzylsulfonyl-N-(4-chloro-2,5-dimethoxyphenyl)piperidine-3-carboxamide (CID 92641388) is (3R)-1-benzylsulfonyl-N-(4-chloro-2,5-dimethoxyphenyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-benzylsulfonyl-N-(4-chloro-2,5-dimethoxyphenyl)piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-benzylsulfonyl-N-(4-chloro-2,5-dimethoxyphenyl)piperidine-3-carboxamide is COc1cc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccccc3)C2)c(OC)cc1Cl.
What is the InChIKey of (3R)-1-benzylsulfonyl-N-(4-chloro-2,5-dimethoxyphenyl)piperidine-3-carboxamide?
The InChIKey is ICTCLBFCKOZBEE-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H25ClN2O5S/c1-28-19-12-18(20(29-2)11-17(19)22)23-21(25)16-9-6-10-24(13-16)30(26,27)14-15-7-4-3-5-8-15/h3-5,7-8,11-12,16H,6,9-10,13-14H2,1-2H3,(H,23,25)/t16-/m1/s1.
What are the key properties of (3R)-1-benzylsulfonyl-N-(4-chloro-2,5-dimethoxyphenyl)piperidine-3-carboxamide?
(3R)-1-benzylsulfonyl-N-(4-chloro-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 (3R)-1-benzylsulfonyl-N-(4-chloro-2,5-dimethoxyphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 92641388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).