(3S)-N-[(2R)-butan-2-yl]-1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-3-carboxamide

C18H27ClN2O4S — CID 9003818

IUPAC(3S)-N-[(2R)-butan-2-yl]-1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-3-carboxamide
SMILESCCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)N[C@H](C)CC)C1
InChIInChI=1S/C18H27ClN2O4S/c1-4-13(3)20-18(22)14-7-6-10-21(12-14)26(23,24)17-11-15(19)8-9-16(17)25-5-2/h8-9,11,13-14H,4-7,10,12H2,1-3H3,(H,20,22)/t13-,14+/m1/s1
InChIKeyFTTHBRMWLCFCID-KGLIPLIRSA-N
MW402.94 g/mol
LogP3.05
Rot. Bonds7

About (3S)-N-[(2R)-butan-2-yl]-1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-3-carboxamide

(3S)-N-[(2R)-butan-2-yl]-1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 9003818) has the molecular formula C18H27ClN2O4S and a molecular weight of 402.94 g/mol. Its IUPAC name is (3S)-N-[(2R)-butan-2-yl]-1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2R)-butan-2-yl]-1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-3-carboxamide
PubChem CID9003818
Molecular FormulaC18H27ClN2O4S
Molecular Weight402.94 g/mol
Exact Mass402.14
IUPAC Name(3S)-N-[(2R)-butan-2-yl]-1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-3-carboxamide
SMILESCCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)N[C@H](C)CC)C1
InChIInChI=1S/C18H27ClN2O4S/c1-4-13(3)20-18(22)14-7-6-10-21(12-14)26(23,24)17-11-15(19)8-9-16(17)25-5-2/h8-9,11,13-14H,4-7,10,12H2,1-3H3,(H,20,22)/t13-,14+/m1/s1
InChIKeyFTTHBRMWLCFCID-KGLIPLIRSA-N
XLogP3.05
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.94
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-[(2S)-1-methoxypropan-2-yl]piperidine-3-carboxamide
CID 9003840
(3R)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-methylpiperidine-3-carboxamide
CID 9003807
(3R)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-[(1R)-1-(4-methoxyphenyl)ethyl]piperidine-3-carboxamide
CID 125049728
(3R)-1-(5-chloro-2-methoxyphenyl)sulfonyl-N-[(2R)-1-methoxypropan-2-yl]piperidine-3-carboxamide
CID 7457807
(3S)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-(3,4-difluorophenyl)piperidine-3-carboxamide
CID 28550676
1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-[(2S)-1-methoxypropan-2-yl]piperidine-4-carboxamide
CID 7248375
N-butan-2-yl-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 5108976
N-butan-2-yl-1-(5-chloro-2-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 113002889
1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-[(1S)-1-(4-chlorophenyl)ethyl]piperidine-4-carboxamide
CID 28551537
(3S)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-(3-cyanophenyl)piperidine-3-carboxamide
CID 125047728
N-(4-bromo-2-ethyl-6-methylphenyl)-1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 133155315
(3R)-N-(4-bromo-2-ethyl-6-methylphenyl)-1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 100796094

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2R)-butan-2-yl]-1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(2R)-butan-2-yl]-1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-3-carboxamide (CID 9003818) is (3S)-N-[(2R)-butan-2-yl]-1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(2R)-butan-2-yl]-1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(2R)-butan-2-yl]-1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-3-carboxamide is CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)N[C@H](C)CC)C1.
What is the InChIKey of (3S)-N-[(2R)-butan-2-yl]-1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is FTTHBRMWLCFCID-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H27ClN2O4S/c1-4-13(3)20-18(22)14-7-6-10-21(12-14)26(23,24)17-11-15(19)8-9-16(17)25-5-2/h8-9,11,13-14H,4-7,10,12H2,1-3H3,(H,20,22)/t13-,14+/m1/s1.
What are the key properties of (3S)-N-[(2R)-butan-2-yl]-1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-3-carboxamide?
(3S)-N-[(2R)-butan-2-yl]-1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 402.94 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2R)-butan-2-yl]-1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 9003818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).