(3S)-N-[3-[(3-fluorophenoxy)methyl]phenyl]-3-(methanesulfonamido)piperidine-1-carboxamide

C20H24FN3O4S — CID 52504309

IUPAC(3S)-N-[3-[(3-fluorophenoxy)methyl]phenyl]-3-(methanesulfonamido)piperidine-1-carboxamide
SMILESCS(=O)(=O)N[C@H]1CCCN(C(=O)Nc2cccc(COc3cccc(F)c3)c2)C1
InChIInChI=1S/C20H24FN3O4S/c1-29(26,27)23-18-8-4-10-24(13-18)20(25)22-17-7-2-5-15(11-17)14-28-19-9-3-6-16(21)12-19/h2-3,5-7,9,11-12,18,23H,4,8,10,13-14H2,1H3,(H,22,25)/t18-/m0/s1
InChIKeyYDWJJLQBLDXXIO-SFHVURJKSA-N
MW421.49 g/mol
LogP2.95
Rot. Bonds6

About (3S)-N-[3-[(3-fluorophenoxy)methyl]phenyl]-3-(methanesulfonamido)piperidine-1-carboxamide

(3S)-N-[3-[(3-fluorophenoxy)methyl]phenyl]-3-(methanesulfonamido)piperidine-1-carboxamide (PubChem CID 52504309) has the molecular formula C20H24FN3O4S and a molecular weight of 421.49 g/mol. Its IUPAC name is (3S)-N-[3-[(3-fluorophenoxy)methyl]phenyl]-3-(methanesulfonamido)piperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[3-[(3-fluorophenoxy)methyl]phenyl]-3-(methanesulfonamido)piperidine-1-carboxamide
PubChem CID52504309
Molecular FormulaC20H24FN3O4S
Molecular Weight421.49 g/mol
Exact Mass421.15
IUPAC Name(3S)-N-[3-[(3-fluorophenoxy)methyl]phenyl]-3-(methanesulfonamido)piperidine-1-carboxamide
SMILESCS(=O)(=O)N[C@H]1CCCN(C(=O)Nc2cccc(COc3cccc(F)c3)c2)C1
InChIInChI=1S/C20H24FN3O4S/c1-29(26,27)23-18-8-4-10-24(13-18)20(25)22-17-7-2-5-15(11-17)14-28-19-9-3-6-16(21)12-19/h2-3,5-7,9,11-12,18,23H,4,8,10,13-14H2,1H3,(H,22,25)/t18-/m0/s1
InChIKeyYDWJJLQBLDXXIO-SFHVURJKSA-N
XLogP2.95
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-(methanesulfonamido)-N-[3-[[(2R)-oxolan-2-yl]methoxy]phenyl]piperidine-1-carboxamide
CID 52539738
(3S)-N-[(1S)-1-(3-fluorophenyl)ethyl]-3-(methanesulfonamido)piperidine-1-carboxamide
CID 94179451
methyl 1-[(3-fluorophenyl)carbamoyl]piperidine-3-carboxylate
CID 78924438
3-hydroxy-N-[3-(methoxymethyl)phenyl]piperidine-1-carboxamide
CID 51080395
(3R)-N-(3-chlorophenyl)-3-[(3-fluorophenyl)methoxy]piperidine-1-carboxamide
CID 93224006
N-[3-[(4-fluorophenyl)methoxy]phenyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 43061762
(2S)-N-[3-[(4-fluorophenyl)methoxy]phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111104603
[(3R)-3-aminopiperidin-1-yl]-[3-[(3-fluorophenoxy)methyl]phenyl]methanone
CID 124593731
3,3-difluoro-N-[3-[(4-fluorophenoxy)methyl]phenyl]-4-hydroxypiperidine-1-carboxamide
CID 126825482
3-ethoxy-N-(3-fluorophenyl)piperidine-1-carboxamide
CID 47073858
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-[3-[(3-fluorophenyl)methoxy]phenyl]piperidine-3-carboxamide
CID 55900762
(3S)-N-(3-fluorophenyl)-3-(methylamino)pyrrolidine-1-carboxamide
CID 172646365

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-[(3-fluorophenoxy)methyl]phenyl]-3-(methanesulfonamido)piperidine-1-carboxamide?
The IUPAC name of (3S)-N-[3-[(3-fluorophenoxy)methyl]phenyl]-3-(methanesulfonamido)piperidine-1-carboxamide (CID 52504309) is (3S)-N-[3-[(3-fluorophenoxy)methyl]phenyl]-3-(methanesulfonamido)piperidine-1-carboxamide.
What is the SMILES notation for (3S)-N-[3-[(3-fluorophenoxy)methyl]phenyl]-3-(methanesulfonamido)piperidine-1-carboxamide?
The canonical SMILES for (3S)-N-[3-[(3-fluorophenoxy)methyl]phenyl]-3-(methanesulfonamido)piperidine-1-carboxamide is CS(=O)(=O)N[C@H]1CCCN(C(=O)Nc2cccc(COc3cccc(F)c3)c2)C1.
What is the InChIKey of (3S)-N-[3-[(3-fluorophenoxy)methyl]phenyl]-3-(methanesulfonamido)piperidine-1-carboxamide?
The InChIKey is YDWJJLQBLDXXIO-SFHVURJKSA-N. The full InChI is InChI=1S/C20H24FN3O4S/c1-29(26,27)23-18-8-4-10-24(13-18)20(25)22-17-7-2-5-15(11-17)14-28-19-9-3-6-16(21)12-19/h2-3,5-7,9,11-12,18,23H,4,8,10,13-14H2,1H3,(H,22,25)/t18-/m0/s1.
What are the key properties of (3S)-N-[3-[(3-fluorophenoxy)methyl]phenyl]-3-(methanesulfonamido)piperidine-1-carboxamide?
(3S)-N-[3-[(3-fluorophenoxy)methyl]phenyl]-3-(methanesulfonamido)piperidine-1-carboxamide has a molecular weight of 421.49 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[3-[(3-fluorophenoxy)methyl]phenyl]-3-(methanesulfonamido)piperidine-1-carboxamide is sourced from PubChem (CID 52504309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).