(3S)-1-(4-fluorophenyl)sulfonyl-N-[(2R,3S)-1-(furan-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]piperidine-3-carboxamide

C23H30FN3O5S — CID 124773963

IUPAC(3S)-1-(4-fluorophenyl)sulfonyl-N-[(2R,3S)-1-(furan-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]piperidine-3-carboxamide
SMILESCC[C@H](C)[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)NCc1ccco1
InChIInChI=1S/C23H30FN3O5S/c1-3-16(2)21(23(29)25-14-19-7-5-13-32-19)26-22(28)17-6-4-12-27(15-17)33(30,31)20-10-8-18(24)9-11-20/h5,7-11,13,16-17,21H,3-4,6,12,14-15H2,1-2H3,(H,25,29)(H,26,28)/t16-,17-,21+/m0/s1
InChIKeySQRLBNVICWLKHW-XGHQBKJUSA-N
MW479.57 g/mol
LogP2.67
Rot. Bonds9

About (3S)-1-(4-fluorophenyl)sulfonyl-N-[(2R,3S)-1-(furan-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]piperidine-3-carboxamide

(3S)-1-(4-fluorophenyl)sulfonyl-N-[(2R,3S)-1-(furan-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]piperidine-3-carboxamide (PubChem CID 124773963) has the molecular formula C23H30FN3O5S and a molecular weight of 479.57 g/mol. Its IUPAC name is (3S)-1-(4-fluorophenyl)sulfonyl-N-[(2R,3S)-1-(furan-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-fluorophenyl)sulfonyl-N-[(2R,3S)-1-(furan-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]piperidine-3-carboxamide
PubChem CID124773963
Molecular FormulaC23H30FN3O5S
Molecular Weight479.57 g/mol
Exact Mass479.19
IUPAC Name(3S)-1-(4-fluorophenyl)sulfonyl-N-[(2R,3S)-1-(furan-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]piperidine-3-carboxamide
SMILESCC[C@H](C)[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)NCc1ccco1
InChIInChI=1S/C23H30FN3O5S/c1-3-16(2)21(23(29)25-14-19-7-5-13-32-19)26-22(28)17-6-4-12-27(15-17)33(30,31)20-10-8-18(24)9-11-20/h5,7-11,13,16-17,21H,3-4,6,12,14-15H2,1-2H3,(H,25,29)(H,26,28)/t16-,17-,21+/m0/s1
InChIKeySQRLBNVICWLKHW-XGHQBKJUSA-N
XLogP2.67
TPSA108.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-[(2S,3R)-1-(cyclopentylamino)-3-methyl-1-oxopentan-2-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 41025315
(3S)-1-(4-fluorophenyl)sulfonyl-N-[3-(furan-2-ylmethylamino)-3-oxopropyl]piperidine-3-carboxamide
CID 41008117
(3S)-N-[(2R)-butan-2-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 40554296
1-(4-ethoxyphenyl)sulfonyl-N-(furan-2-ylmethyl)piperidine-3-carboxamide
CID 2988575
(3R)-N-(furan-2-ylmethyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 1456683
(3R)-1-(4-fluorophenyl)sulfonyl-N-[3-(furan-2-yl)propyl]piperidine-3-carboxamide
CID 100671897
(3R)-1-(4-fluorophenyl)sulfonyl-N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]piperidine-3-carboxamide
CID 40921449
1-(4-fluorophenyl)sulfonyl-N-[3-methyl-1-oxo-1-(pyridin-3-ylmethylamino)butan-2-yl]piperidine-3-carboxamide
CID 73401850
N-[(2R,3S)-1-(furan-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]-4-methylcyclohexane-1-carboxamide
CID 7064745
(3S)-1-(4-fluorophenyl)sulfonyl-N-[2-(furan-2-ylmethylsulfanyl)ethyl]piperidine-3-carboxamide
CID 39969578
(3S)-N-[2-(furan-2-ylmethylcarbamoyl)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 125073677
(3R)-1-(4-fluorophenyl)sulfonyl-N-(2-methylpropyl)piperidine-3-carboxamide
CID 27539403

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-fluorophenyl)sulfonyl-N-[(2R,3S)-1-(furan-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-fluorophenyl)sulfonyl-N-[(2R,3S)-1-(furan-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]piperidine-3-carboxamide (CID 124773963) is (3S)-1-(4-fluorophenyl)sulfonyl-N-[(2R,3S)-1-(furan-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-fluorophenyl)sulfonyl-N-[(2R,3S)-1-(furan-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-fluorophenyl)sulfonyl-N-[(2R,3S)-1-(furan-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]piperidine-3-carboxamide is CC[C@H](C)[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)NCc1ccco1.
What is the InChIKey of (3S)-1-(4-fluorophenyl)sulfonyl-N-[(2R,3S)-1-(furan-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]piperidine-3-carboxamide?
The InChIKey is SQRLBNVICWLKHW-XGHQBKJUSA-N. The full InChI is InChI=1S/C23H30FN3O5S/c1-3-16(2)21(23(29)25-14-19-7-5-13-32-19)26-22(28)17-6-4-12-27(15-17)33(30,31)20-10-8-18(24)9-11-20/h5,7-11,13,16-17,21H,3-4,6,12,14-15H2,1-2H3,(H,25,29)(H,26,28)/t16-,17-,21+/m0/s1.
What are the key properties of (3S)-1-(4-fluorophenyl)sulfonyl-N-[(2R,3S)-1-(furan-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]piperidine-3-carboxamide?
(3S)-1-(4-fluorophenyl)sulfonyl-N-[(2R,3S)-1-(furan-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]piperidine-3-carboxamide has a molecular weight of 479.57 g/mol, XLogP of 2.67, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-fluorophenyl)sulfonyl-N-[(2R,3S)-1-(furan-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 124773963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).