(3S)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-(3,4-difluorophenyl)piperidine-3-carboxamide

C20H21ClF2N2O4S — CID 28550676

IUPAC(3S)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-(3,4-difluorophenyl)piperidine-3-carboxamide
SMILESCCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(F)c(F)c2)C1
InChIInChI=1S/C20H21ClF2N2O4S/c1-2-29-18-8-5-14(21)10-19(18)30(27,28)25-9-3-4-13(12-25)20(26)24-15-6-7-16(22)17(23)11-15/h5-8,10-11,13H,2-4,9,12H2,1H3,(H,24,26)/t13-/m0/s1
InChIKeyDUSHUSHDPNQMLU-ZDUSSCGKSA-N
MW458.91 g/mol
LogP4.06
Rot. Bonds6

About (3S)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-(3,4-difluorophenyl)piperidine-3-carboxamide

(3S)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-(3,4-difluorophenyl)piperidine-3-carboxamide (PubChem CID 28550676) has the molecular formula C20H21ClF2N2O4S and a molecular weight of 458.91 g/mol. Its IUPAC name is (3S)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-(3,4-difluorophenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-(3,4-difluorophenyl)piperidine-3-carboxamide
PubChem CID28550676
Molecular FormulaC20H21ClF2N2O4S
Molecular Weight458.91 g/mol
Exact Mass458.09
IUPAC Name(3S)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-(3,4-difluorophenyl)piperidine-3-carboxamide
SMILESCCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(F)c(F)c2)C1
InChIInChI=1S/C20H21ClF2N2O4S/c1-2-29-18-8-5-14(21)10-19(18)30(27,28)25-9-3-4-13(12-25)20(26)24-15-6-7-16(22)17(23)11-15/h5-8,10-11,13H,2-4,9,12H2,1H3,(H,24,26)/t13-/m0/s1
InChIKeyDUSHUSHDPNQMLU-ZDUSSCGKSA-N
XLogP4.06
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.91
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-methylpiperidine-3-carboxamide
CID 9003807
(3S)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-(3-cyanophenyl)piperidine-3-carboxamide
CID 125047728
(3S)-N-[(2R)-butan-2-yl]-1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 9003818
(3R)-N-(3-chloro-4-methylphenyl)-1-(2,5-dichlorophenyl)sulfonylpiperidine-3-carboxamide
CID 126396495
(3S)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]piperidine-3-carboxamide
CID 137168988
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
(3S)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-[(2S)-1-methoxypropan-2-yl]piperidine-3-carboxamide
CID 9003840
1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-(4-fluorophenyl)-N-methylpiperidine-3-carboxamide
CID 133163562
1-(cyclopropanecarbonyl)-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 55683607
(3S)-1-(2,5-dichlorophenyl)sulfonyl-N-(4-ethylphenyl)piperidine-3-carboxamide
CID 126397151
1-(5-chloro-2-methoxyphenyl)sulfonyl-N-phenylpiperidine-3-carboxamide
CID 2986070

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-(3,4-difluorophenyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-(3,4-difluorophenyl)piperidine-3-carboxamide (CID 28550676) is (3S)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-(3,4-difluorophenyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-(3,4-difluorophenyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-(3,4-difluorophenyl)piperidine-3-carboxamide is CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(F)c(F)c2)C1.
What is the InChIKey of (3S)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-(3,4-difluorophenyl)piperidine-3-carboxamide?
The InChIKey is DUSHUSHDPNQMLU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21ClF2N2O4S/c1-2-29-18-8-5-14(21)10-19(18)30(27,28)25-9-3-4-13(12-25)20(26)24-15-6-7-16(22)17(23)11-15/h5-8,10-11,13H,2-4,9,12H2,1H3,(H,24,26)/t13-/m0/s1.
What are the key properties of (3S)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-(3,4-difluorophenyl)piperidine-3-carboxamide?
(3S)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-(3,4-difluorophenyl)piperidine-3-carboxamide has a molecular weight of 458.91 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-(3,4-difluorophenyl)piperidine-3-carboxamide is sourced from PubChem (CID 28550676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).