N-butyl-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide

C17H25ClN2O4S — CID 3214843

IUPACN-butyl-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
SMILESCCCCNC(=O)C1CCCN(S(=O)(=O)c2ccc(OC)c(Cl)c2)C1
InChIInChI=1S/C17H25ClN2O4S/c1-3-4-9-19-17(21)13-6-5-10-20(12-13)25(22,23)14-7-8-16(24-2)15(18)11-14/h7-8,11,13H,3-6,9-10,12H2,1-2H3,(H,19,21)
InChIKeyWBTUGHSRQNWMSQ-UHFFFAOYSA-N
MW388.92 g/mol
LogP2.67
Rot. Bonds7

About N-butyl-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide

N-butyl-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 3214843) has the molecular formula C17H25ClN2O4S and a molecular weight of 388.92 g/mol. Its IUPAC name is N-butyl-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-butyl-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
PubChem CID3214843
Molecular FormulaC17H25ClN2O4S
Molecular Weight388.92 g/mol
Exact Mass388.12
IUPAC NameN-butyl-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
SMILESCCCCNC(=O)C1CCCN(S(=O)(=O)c2ccc(OC)c(Cl)c2)C1
InChIInChI=1S/C17H25ClN2O4S/c1-3-4-9-19-17(21)13-6-5-10-20(12-13)25(22,23)14-7-8-16(24-2)15(18)11-14/h7-8,11,13H,3-6,9-10,12H2,1-2H3,(H,19,21)
InChIKeyWBTUGHSRQNWMSQ-UHFFFAOYSA-N
XLogP2.67
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.92
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2-hydroxyethyl)piperidine-3-carboxamide
CID 41302670
(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-ethylpiperidine-3-carboxamide
CID 41302656
1-(3-chloro-4-methoxyphenyl)sulfonyl-N-ethylpiperidine-3-carboxamide
CID 3969532
N-(2-aminoethyl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide;hydrochloride
CID 119971495
1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(3-methylbutyl)piperidine-3-carboxamide
CID 3671861
(3S)-1-(4-methoxy-3-methylphenyl)sulfonyl-N-pentylpiperidine-3-carboxamide
CID 40633716
(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 28549955
(3R)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2,2-dimethylpropyl)piperidine-3-carboxamide
CID 100796009
(3R)-1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-(3-hydroxypropyl)piperidine-3-carboxamide
CID 93480682
1-(3-chloro-4-methoxyphenyl)sulfonyl-N-prop-2-enylpiperidine-3-carboxamide
CID 4007338
(3R)-1-(3,4-dimethoxyphenyl)sulfonyl-N-(3-hydroxypropyl)piperidine-3-carboxamide
CID 7453410
(3R)-N-benzyl-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 41302674

Frequently Asked Questions

What is the IUPAC name of N-butyl-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-butyl-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide (CID 3214843) is N-butyl-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-butyl-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-butyl-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide is CCCCNC(=O)C1CCCN(S(=O)(=O)c2ccc(OC)c(Cl)c2)C1.
What is the InChIKey of N-butyl-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is WBTUGHSRQNWMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O4S/c1-3-4-9-19-17(21)13-6-5-10-20(12-13)25(22,23)14-7-8-16(24-2)15(18)11-14/h7-8,11,13H,3-6,9-10,12H2,1-2H3,(H,19,21).
What are the key properties of N-butyl-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
N-butyl-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 388.92 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 3214843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).