1-(5-chloro-2-cyanophenyl)sulfonyl-N-(2-methoxyethyl)-6-methylpiperidine-3-carboxamide

C17H22ClN3O4S — CID 47072156

IUPAC1-(5-chloro-2-cyanophenyl)sulfonyl-N-(2-methoxyethyl)-6-methylpiperidine-3-carboxamide
SMILESCOCCNC(=O)C1CCC(C)N(S(=O)(=O)c2cc(Cl)ccc2C#N)C1
InChIInChI=1S/C17H22ClN3O4S/c1-12-3-4-14(17(22)20-7-8-25-2)11-21(12)26(23,24)16-9-15(18)6-5-13(16)10-19/h5-6,9,12,14H,3-4,7-8,11H2,1-2H3,(H,20,22)
InChIKeyBDRGSOPDMNRYBU-UHFFFAOYSA-N
MW399.90 g/mol
LogP1.76
Rot. Bonds6

About 1-(5-chloro-2-cyanophenyl)sulfonyl-N-(2-methoxyethyl)-6-methylpiperidine-3-carboxamide

1-(5-chloro-2-cyanophenyl)sulfonyl-N-(2-methoxyethyl)-6-methylpiperidine-3-carboxamide (PubChem CID 47072156) has the molecular formula C17H22ClN3O4S and a molecular weight of 399.90 g/mol. Its IUPAC name is 1-(5-chloro-2-cyanophenyl)sulfonyl-N-(2-methoxyethyl)-6-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-(5-chloro-2-cyanophenyl)sulfonyl-N-(2-methoxyethyl)-6-methylpiperidine-3-carboxamide
PubChem CID47072156
Molecular FormulaC17H22ClN3O4S
Molecular Weight399.90 g/mol
Exact Mass399.10
IUPAC Name1-(5-chloro-2-cyanophenyl)sulfonyl-N-(2-methoxyethyl)-6-methylpiperidine-3-carboxamide
SMILESCOCCNC(=O)C1CCC(C)N(S(=O)(=O)c2cc(Cl)ccc2C#N)C1
InChIInChI=1S/C17H22ClN3O4S/c1-12-3-4-14(17(22)20-7-8-25-2)11-21(12)26(23,24)16-9-15(18)6-5-13(16)10-19/h5-6,9,12,14H,3-4,7-8,11H2,1-2H3,(H,20,22)
InChIKeyBDRGSOPDMNRYBU-UHFFFAOYSA-N
XLogP1.76
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.90
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(5-chloro-2-fluorophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122104589
(3S,6S)-1-(3,4-difluorobenzoyl)-N-(2-methoxyethyl)-6-methylpiperidine-3-carboxamide
CID 94671496
1-(2,5-dichlorophenyl)sulfonyl-N-(3-methoxypropyl)piperidine-4-carboxamide
CID 2187606
1-(5-chloro-2-cyanophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid
CID 79371022
1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-(2-methoxyethyl)piperidine-4-carboxamide
CID 6492332
(3R,6S)-1-N-(3-cyanophenyl)-3-N-(2-methoxyethyl)-6-methylpiperidine-1,3-dicarboxamide
CID 95290519
(3S,6R)-1-(3-fluoro-4-methylbenzoyl)-N-(2-methoxyethyl)-6-methylpiperidine-3-carboxamide
CID 94671510
4-N-(2,4-dichlorophenyl)-1-N-(2-methoxyethyl)cyclohexane-1,4-dicarboxamide
CID 109146575
1-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-N-butyl-6-methylpiperidine-3-carboxamide
CID 155946142
(2S,4R)-1-(5-chloro-2-cyanophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 63842309
(3R,6R)-1-(4-ethylbenzoyl)-N-(2-methoxyethyl)-6-methylpiperidine-3-carboxamide
CID 94671477
1-(2-chloro-4-methoxycarbonylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122104267

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-cyanophenyl)sulfonyl-N-(2-methoxyethyl)-6-methylpiperidine-3-carboxamide?
The IUPAC name of 1-(5-chloro-2-cyanophenyl)sulfonyl-N-(2-methoxyethyl)-6-methylpiperidine-3-carboxamide (CID 47072156) is 1-(5-chloro-2-cyanophenyl)sulfonyl-N-(2-methoxyethyl)-6-methylpiperidine-3-carboxamide.
What is the SMILES notation for 1-(5-chloro-2-cyanophenyl)sulfonyl-N-(2-methoxyethyl)-6-methylpiperidine-3-carboxamide?
The canonical SMILES for 1-(5-chloro-2-cyanophenyl)sulfonyl-N-(2-methoxyethyl)-6-methylpiperidine-3-carboxamide is COCCNC(=O)C1CCC(C)N(S(=O)(=O)c2cc(Cl)ccc2C#N)C1.
What is the InChIKey of 1-(5-chloro-2-cyanophenyl)sulfonyl-N-(2-methoxyethyl)-6-methylpiperidine-3-carboxamide?
The InChIKey is BDRGSOPDMNRYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O4S/c1-12-3-4-14(17(22)20-7-8-25-2)11-21(12)26(23,24)16-9-15(18)6-5-13(16)10-19/h5-6,9,12,14H,3-4,7-8,11H2,1-2H3,(H,20,22).
What are the key properties of 1-(5-chloro-2-cyanophenyl)sulfonyl-N-(2-methoxyethyl)-6-methylpiperidine-3-carboxamide?
1-(5-chloro-2-cyanophenyl)sulfonyl-N-(2-methoxyethyl)-6-methylpiperidine-3-carboxamide has a molecular weight of 399.90 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-cyanophenyl)sulfonyl-N-(2-methoxyethyl)-6-methylpiperidine-3-carboxamide is sourced from PubChem (CID 47072156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).