(3S)-1-(4-ethoxyphenyl)sulfonyl-N-(4-fluorophenyl)-N-methylpiperidine-3-carboxamide

C21H25FN2O4S — CID 125049657

IUPAC(3S)-1-(4-ethoxyphenyl)sulfonyl-N-(4-fluorophenyl)-N-methylpiperidine-3-carboxamide
SMILESCCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N(C)c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C21H25FN2O4S/c1-3-28-19-10-12-20(13-11-19)29(26,27)24-14-4-5-16(15-24)21(25)23(2)18-8-6-17(22)7-9-18/h6-13,16H,3-5,14-15H2,1-2H3/t16-/m0/s1
InChIKeyQAIOOMZNVQEGFU-INIZCTEOSA-N
MW420.51 g/mol
LogP3.29
Rot. Bonds6

About (3S)-1-(4-ethoxyphenyl)sulfonyl-N-(4-fluorophenyl)-N-methylpiperidine-3-carboxamide

(3S)-1-(4-ethoxyphenyl)sulfonyl-N-(4-fluorophenyl)-N-methylpiperidine-3-carboxamide (PubChem CID 125049657) has the molecular formula C21H25FN2O4S and a molecular weight of 420.51 g/mol. Its IUPAC name is (3S)-1-(4-ethoxyphenyl)sulfonyl-N-(4-fluorophenyl)-N-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-ethoxyphenyl)sulfonyl-N-(4-fluorophenyl)-N-methylpiperidine-3-carboxamide
PubChem CID125049657
Molecular FormulaC21H25FN2O4S
Molecular Weight420.51 g/mol
Exact Mass420.15
IUPAC Name(3S)-1-(4-ethoxyphenyl)sulfonyl-N-(4-fluorophenyl)-N-methylpiperidine-3-carboxamide
SMILESCCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N(C)c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C21H25FN2O4S/c1-3-28-19-10-12-20(13-11-19)29(26,27)24-14-4-5-16(15-24)21(25)23(2)18-8-6-17(22)7-9-18/h6-13,16H,3-5,14-15H2,1-2H3/t16-/m0/s1
InChIKeyQAIOOMZNVQEGFU-INIZCTEOSA-N
XLogP3.29
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-ethoxyphenyl)methyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 133168231
1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-(4-fluorophenyl)-N-methylpiperidine-3-carboxamide
CID 133163562
(3R)-1-(4-fluorophenyl)sulfonyl-N-(3-methoxyphenyl)-N-methylpiperidine-3-carboxamide
CID 100800356
(3S)-1-(4-ethoxyphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 125050637
N-[3-(4-ethoxyphenyl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 133168291
1-(4-ethoxyphenyl)sulfonyl-N-ethylpiperidine-3-carboxamide
CID 2986012
(3R)-1-(4-fluorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 100800248
N-ethyl-1-(4-fluorophenyl)sulfonyl-N-phenylpiperidine-3-carboxamide
CID 18089319
(3S)-1-(4-ethoxyphenyl)sulfonyl-N-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 125047733
1-(4-ethoxyphenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 43874935
1-(4-fluorophenyl)sulfonyl-N-methyl-N-piperidin-4-ylpiperidine-3-carboxamide
CID 119441227
N-(2-aminoethyl)-1-(4-ethoxyphenyl)sulfonylpiperidine-3-carboxamide;hydrochloride
CID 119971408

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-ethoxyphenyl)sulfonyl-N-(4-fluorophenyl)-N-methylpiperidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-ethoxyphenyl)sulfonyl-N-(4-fluorophenyl)-N-methylpiperidine-3-carboxamide (CID 125049657) is (3S)-1-(4-ethoxyphenyl)sulfonyl-N-(4-fluorophenyl)-N-methylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-ethoxyphenyl)sulfonyl-N-(4-fluorophenyl)-N-methylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-ethoxyphenyl)sulfonyl-N-(4-fluorophenyl)-N-methylpiperidine-3-carboxamide is CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N(C)c3ccc(F)cc3)C2)cc1.
What is the InChIKey of (3S)-1-(4-ethoxyphenyl)sulfonyl-N-(4-fluorophenyl)-N-methylpiperidine-3-carboxamide?
The InChIKey is QAIOOMZNVQEGFU-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25FN2O4S/c1-3-28-19-10-12-20(13-11-19)29(26,27)24-14-4-5-16(15-24)21(25)23(2)18-8-6-17(22)7-9-18/h6-13,16H,3-5,14-15H2,1-2H3/t16-/m0/s1.
What are the key properties of (3S)-1-(4-ethoxyphenyl)sulfonyl-N-(4-fluorophenyl)-N-methylpiperidine-3-carboxamide?
(3S)-1-(4-ethoxyphenyl)sulfonyl-N-(4-fluorophenyl)-N-methylpiperidine-3-carboxamide has a molecular weight of 420.51 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-ethoxyphenyl)sulfonyl-N-(4-fluorophenyl)-N-methylpiperidine-3-carboxamide is sourced from PubChem (CID 125049657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).