(3R)-1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-(3-hydroxypropyl)piperidine-3-carboxamide

C17H25ClN2O5S — CID 93480682

IUPAC(3R)-1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-(3-hydroxypropyl)piperidine-3-carboxamide
SMILESCCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCCO)C2)cc1Cl
InChIInChI=1S/C17H25ClN2O5S/c1-2-25-16-7-6-14(11-15(16)18)26(23,24)20-9-3-5-13(12-20)17(22)19-8-4-10-21/h6-7,11,13,21H,2-5,8-10,12H2,1H3,(H,19,22)/t13-/m1/s1
InChIKeyCYPICKVHVNTYKK-CYBMUJFWSA-N
MW404.92 g/mol
LogP1.64
Rot. Bonds8

About (3R)-1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-(3-hydroxypropyl)piperidine-3-carboxamide

(3R)-1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-(3-hydroxypropyl)piperidine-3-carboxamide (PubChem CID 93480682) has the molecular formula C17H25ClN2O5S and a molecular weight of 404.92 g/mol. Its IUPAC name is (3R)-1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-(3-hydroxypropyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-(3-hydroxypropyl)piperidine-3-carboxamide
PubChem CID93480682
Molecular FormulaC17H25ClN2O5S
Molecular Weight404.92 g/mol
Exact Mass404.12
IUPAC Name(3R)-1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-(3-hydroxypropyl)piperidine-3-carboxamide
SMILESCCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCCO)C2)cc1Cl
InChIInChI=1S/C17H25ClN2O5S/c1-2-25-16-7-6-14(11-15(16)18)26(23,24)20-9-3-5-13(12-20)17(22)19-8-4-10-21/h6-7,11,13,21H,2-5,8-10,12H2,1H3,(H,19,22)/t13-/m1/s1
InChIKeyCYPICKVHVNTYKK-CYBMUJFWSA-N
XLogP1.64
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.92
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 3214843
(3R)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2-hydroxyethyl)piperidine-3-carboxamide
CID 41302670
(3R)-1-(3,4-dimethoxyphenyl)sulfonyl-N-(3-hydroxypropyl)piperidine-3-carboxamide
CID 7453410
1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 6495109
1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-[(2,6-dimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 133163500
1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperidine-3-carboxamide
CID 133163531
1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(3-methoxypropyl)piperidine-3-carboxamide
CID 3162885
1-(3-chloro-4-methoxyphenyl)sulfonyl-N-ethylpiperidine-3-carboxamide
CID 3969532
(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-ethylpiperidine-3-carboxamide
CID 41302656
1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(3-methylbutyl)piperidine-3-carboxamide
CID 3671861
N-(2-aminoethyl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide;hydrochloride
CID 119971495
1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-[5-(dimethylsulfamoyl)-2-methylphenyl]piperidine-3-carboxamide
CID 133163529

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-(3-hydroxypropyl)piperidine-3-carboxamide?
The IUPAC name of (3R)-1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-(3-hydroxypropyl)piperidine-3-carboxamide (CID 93480682) is (3R)-1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-(3-hydroxypropyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-(3-hydroxypropyl)piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-(3-hydroxypropyl)piperidine-3-carboxamide is CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCCO)C2)cc1Cl.
What is the InChIKey of (3R)-1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-(3-hydroxypropyl)piperidine-3-carboxamide?
The InChIKey is CYPICKVHVNTYKK-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H25ClN2O5S/c1-2-25-16-7-6-14(11-15(16)18)26(23,24)20-9-3-5-13(12-20)17(22)19-8-4-10-21/h6-7,11,13,21H,2-5,8-10,12H2,1H3,(H,19,22)/t13-/m1/s1.
What are the key properties of (3R)-1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-(3-hydroxypropyl)piperidine-3-carboxamide?
(3R)-1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-(3-hydroxypropyl)piperidine-3-carboxamide has a molecular weight of 404.92 g/mol, XLogP of 1.64, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-(3-hydroxypropyl)piperidine-3-carboxamide is sourced from PubChem (CID 93480682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).