(3S)-1-(4-fluorophenyl)sulfonyl-N-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]piperidine-3-carboxamide

C21H25FN4O4S — CID 40921596

IUPAC(3S)-1-(4-fluorophenyl)sulfonyl-N-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]piperidine-3-carboxamide
SMILESO=C(CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)NCc1cccnc1
InChIInChI=1S/C21H25FN4O4S/c22-18-5-7-19(8-6-18)31(29,30)26-12-2-4-17(15-26)21(28)24-11-9-20(27)25-14-16-3-1-10-23-13-16/h1,3,5-8,10,13,17H,2,4,9,11-12,14-15H2,(H,24,28)(H,25,27)/t17-/m0/s1
InChIKeyCXKBTMMLSWXQSM-KRWDZBQOSA-N
MW448.52 g/mol
LogP1.44
Rot. Bonds8

About (3S)-1-(4-fluorophenyl)sulfonyl-N-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]piperidine-3-carboxamide

(3S)-1-(4-fluorophenyl)sulfonyl-N-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]piperidine-3-carboxamide (PubChem CID 40921596) has the molecular formula C21H25FN4O4S and a molecular weight of 448.52 g/mol. Its IUPAC name is (3S)-1-(4-fluorophenyl)sulfonyl-N-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-fluorophenyl)sulfonyl-N-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]piperidine-3-carboxamide
PubChem CID40921596
Molecular FormulaC21H25FN4O4S
Molecular Weight448.52 g/mol
Exact Mass448.16
IUPAC Name(3S)-1-(4-fluorophenyl)sulfonyl-N-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]piperidine-3-carboxamide
SMILESO=C(CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)NCc1cccnc1
InChIInChI=1S/C21H25FN4O4S/c22-18-5-7-19(8-6-18)31(29,30)26-12-2-4-17(15-26)21(28)24-11-9-20(27)25-14-16-3-1-10-23-13-16/h1,3,5-8,10,13,17H,2,4,9,11-12,14-15H2,(H,24,28)(H,25,27)/t17-/m0/s1
InChIKeyCXKBTMMLSWXQSM-KRWDZBQOSA-N
XLogP1.44
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-[3-(benzylamino)-3-oxopropyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 41062304
N-[(4-fluorophenyl)methyl]-1-pyridin-3-ylsulfonylpiperidine-3-carboxamide
CID 3242560
(3R)-1-(4-fluorophenyl)sulfonyl-N-[(2S)-1-oxo-1-(pyridin-3-ylmethylamino)propan-2-yl]piperidine-3-carboxamide
CID 41024865
1-(4-fluorophenyl)sulfonyl-N-[3-methyl-1-oxo-1-(pyridin-3-ylmethylamino)butan-2-yl]piperidine-3-carboxamide
CID 73401850
(3R)-1-(4-fluorophenyl)sulfonyl-N-[3-oxo-3-(pyridin-4-ylamino)propyl]piperidine-3-carboxamide
CID 41026711
(3S)-1-(4-fluorophenyl)sulfonyl-N-[3-(furan-2-ylmethylamino)-3-oxopropyl]piperidine-3-carboxamide
CID 41008117
1-(4-fluorophenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 2983486
(3R)-1-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 1081627
(3R)-1-(3,4-dimethoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 7420377
(3S)-N-[2-(4-fluorophenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 9210573
N-[2-(cyclohexanecarbonylamino)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 55805767
(3R)-1-(4-fluorophenyl)sulfonyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperidine-3-carboxamide
CID 38529319

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-fluorophenyl)sulfonyl-N-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-fluorophenyl)sulfonyl-N-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]piperidine-3-carboxamide (CID 40921596) is (3S)-1-(4-fluorophenyl)sulfonyl-N-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-fluorophenyl)sulfonyl-N-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-fluorophenyl)sulfonyl-N-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]piperidine-3-carboxamide is O=C(CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)NCc1cccnc1.
What is the InChIKey of (3S)-1-(4-fluorophenyl)sulfonyl-N-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]piperidine-3-carboxamide?
The InChIKey is CXKBTMMLSWXQSM-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H25FN4O4S/c22-18-5-7-19(8-6-18)31(29,30)26-12-2-4-17(15-26)21(28)24-11-9-20(27)25-14-16-3-1-10-23-13-16/h1,3,5-8,10,13,17H,2,4,9,11-12,14-15H2,(H,24,28)(H,25,27)/t17-/m0/s1.
What are the key properties of (3S)-1-(4-fluorophenyl)sulfonyl-N-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]piperidine-3-carboxamide?
(3S)-1-(4-fluorophenyl)sulfonyl-N-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]piperidine-3-carboxamide has a molecular weight of 448.52 g/mol, XLogP of 1.44, 8 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-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]piperidine-3-carboxamide is sourced from PubChem (CID 40921596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).