(3S)-1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-[(1S)-1-(4-fluorophenyl)ethyl]piperidine-3-carboxamide

C21H24F2N2O4S — CID 30401696

IUPAC(3S)-1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-[(1S)-1-(4-fluorophenyl)ethyl]piperidine-3-carboxamide
SMILESCOc1ccc(F)cc1S(=O)(=O)N1CCC[C@H](C(=O)N[C@@H](C)c2ccc(F)cc2)C1
InChIInChI=1S/C21H24F2N2O4S/c1-14(15-5-7-17(22)8-6-15)24-21(26)16-4-3-11-25(13-16)30(27,28)20-12-18(23)9-10-19(20)29-2/h5-10,12,14,16H,3-4,11,13H2,1-2H3,(H,24,26)/t14-,16-/m0/s1
InChIKeyQRXBJHWVYJZGRO-HOCLYGCPSA-N
MW438.50 g/mol
LogP3.25
Rot. Bonds6

About (3S)-1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-[(1S)-1-(4-fluorophenyl)ethyl]piperidine-3-carboxamide

(3S)-1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-[(1S)-1-(4-fluorophenyl)ethyl]piperidine-3-carboxamide (PubChem CID 30401696) has the molecular formula C21H24F2N2O4S and a molecular weight of 438.50 g/mol. Its IUPAC name is (3S)-1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-[(1S)-1-(4-fluorophenyl)ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-[(1S)-1-(4-fluorophenyl)ethyl]piperidine-3-carboxamide
PubChem CID30401696
Molecular FormulaC21H24F2N2O4S
Molecular Weight438.50 g/mol
Exact Mass438.14
IUPAC Name(3S)-1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-[(1S)-1-(4-fluorophenyl)ethyl]piperidine-3-carboxamide
SMILESCOc1ccc(F)cc1S(=O)(=O)N1CCC[C@H](C(=O)N[C@@H](C)c2ccc(F)cc2)C1
InChIInChI=1S/C21H24F2N2O4S/c1-14(15-5-7-17(22)8-6-15)24-21(26)16-4-3-11-25(13-16)30(27,28)20-12-18(23)9-10-19(20)29-2/h5-10,12,14,16H,3-4,11,13H2,1-2H3,(H,24,26)/t14-,16-/m0/s1
InChIKeyQRXBJHWVYJZGRO-HOCLYGCPSA-N
XLogP3.25
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-[1-(4-methoxyphenyl)ethyl]piperidine-3-carboxamide
CID 133163640
(3R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 125043950
(3R)-1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide
CID 30401699
(3S)-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-3-carbohydrazide
CID 125043565
(3R)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide
CID 40647482
N-(2,5-difluorophenyl)-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 43872989
N-[(1S)-1-(4-fluorophenyl)ethyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 27773305
1-(4-fluorophenyl)sulfonyl-N-[1-(4-methylsulfonylphenyl)ethyl]piperidine-3-carboxamide
CID 133165865
N-[1-(4-chlorophenyl)ethyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 133163361
1-(2-methoxy-5-methylphenyl)sulfonyl-N-[1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide
CID 43906695
N-[1-(3-bromophenyl)ethyl]-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 43873160
(3S)-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 26707853

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-[(1S)-1-(4-fluorophenyl)ethyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-[(1S)-1-(4-fluorophenyl)ethyl]piperidine-3-carboxamide (CID 30401696) is (3S)-1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-[(1S)-1-(4-fluorophenyl)ethyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-[(1S)-1-(4-fluorophenyl)ethyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-[(1S)-1-(4-fluorophenyl)ethyl]piperidine-3-carboxamide is COc1ccc(F)cc1S(=O)(=O)N1CCC[C@H](C(=O)N[C@@H](C)c2ccc(F)cc2)C1.
What is the InChIKey of (3S)-1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-[(1S)-1-(4-fluorophenyl)ethyl]piperidine-3-carboxamide?
The InChIKey is QRXBJHWVYJZGRO-HOCLYGCPSA-N. The full InChI is InChI=1S/C21H24F2N2O4S/c1-14(15-5-7-17(22)8-6-15)24-21(26)16-4-3-11-25(13-16)30(27,28)20-12-18(23)9-10-19(20)29-2/h5-10,12,14,16H,3-4,11,13H2,1-2H3,(H,24,26)/t14-,16-/m0/s1.
What are the key properties of (3S)-1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-[(1S)-1-(4-fluorophenyl)ethyl]piperidine-3-carboxamide?
(3S)-1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-[(1S)-1-(4-fluorophenyl)ethyl]piperidine-3-carboxamide has a molecular weight of 438.50 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-[(1S)-1-(4-fluorophenyl)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 30401696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).