(3R)-N-[3-(benzylamino)-3-oxopropyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide

C22H26FN3O4S — CID 41062304

IUPAC(3R)-N-[3-(benzylamino)-3-oxopropyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
SMILESO=C(CCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)NCc1ccccc1
InChIInChI=1S/C22H26FN3O4S/c23-19-8-10-20(11-9-19)31(29,30)26-14-4-7-18(16-26)22(28)24-13-12-21(27)25-15-17-5-2-1-3-6-17/h1-3,5-6,8-11,18H,4,7,12-16H2,(H,24,28)(H,25,27)/t18-/m1/s1
InChIKeyIDKYWFXALSIBBQ-GOSISDBHSA-N
MW447.53 g/mol
LogP2.05
Rot. Bonds8

About (3R)-N-[3-(benzylamino)-3-oxopropyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide

(3R)-N-[3-(benzylamino)-3-oxopropyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 41062304) has the molecular formula C22H26FN3O4S and a molecular weight of 447.53 g/mol. Its IUPAC name is (3R)-N-[3-(benzylamino)-3-oxopropyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[3-(benzylamino)-3-oxopropyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
PubChem CID41062304
Molecular FormulaC22H26FN3O4S
Molecular Weight447.53 g/mol
Exact Mass447.16
IUPAC Name(3R)-N-[3-(benzylamino)-3-oxopropyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
SMILESO=C(CCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)NCc1ccccc1
InChIInChI=1S/C22H26FN3O4S/c23-19-8-10-20(11-9-19)31(29,30)26-14-4-7-18(16-26)22(28)24-13-12-21(27)25-15-17-5-2-1-3-6-17/h1-3,5-6,8-11,18H,4,7,12-16H2,(H,24,28)(H,25,27)/t18-/m1/s1
InChIKeyIDKYWFXALSIBBQ-GOSISDBHSA-N
XLogP2.05
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-(4-fluorophenyl)sulfonyl-N-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]piperidine-3-carboxamide
CID 40921596
(3S)-1-(4-fluorophenyl)sulfonyl-N-[3-(furan-2-ylmethylamino)-3-oxopropyl]piperidine-3-carboxamide
CID 41008117
(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
1-(4-fluorophenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 2983486
(3S)-1-(benzenesulfonyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 28562114
(3R)-1-(4-fluorophenyl)sulfonyl-N-[3-oxo-3-(pyridin-4-ylamino)propyl]piperidine-3-carboxamide
CID 41026711
1-(4-fluorophenyl)sulfonyl-N-[2-(methylamino)ethyl]piperidine-3-carboxamide
CID 119499977
(2S)-N-benzyl-4-[(3R)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100800312
1-(4-fluorophenyl)sulfonyl-N-[2-(4-phenylpiperazin-1-yl)ethyl]piperidine-3-carboxamide
CID 43066980
(3S)-N-[2-[benzyl(methyl)amino]-2-oxoethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 40917264
1-(benzenesulfonyl)-N-[3-(4-fluorophenyl)sulfanylpropyl]piperidine-3-carboxamide
CID 46438856

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[3-(benzylamino)-3-oxopropyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3R)-N-[3-(benzylamino)-3-oxopropyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide (CID 41062304) is (3R)-N-[3-(benzylamino)-3-oxopropyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[3-(benzylamino)-3-oxopropyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[3-(benzylamino)-3-oxopropyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide is O=C(CCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)NCc1ccccc1.
What is the InChIKey of (3R)-N-[3-(benzylamino)-3-oxopropyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is IDKYWFXALSIBBQ-GOSISDBHSA-N. The full InChI is InChI=1S/C22H26FN3O4S/c23-19-8-10-20(11-9-19)31(29,30)26-14-4-7-18(16-26)22(28)24-13-12-21(27)25-15-17-5-2-1-3-6-17/h1-3,5-6,8-11,18H,4,7,12-16H2,(H,24,28)(H,25,27)/t18-/m1/s1.
What are the key properties of (3R)-N-[3-(benzylamino)-3-oxopropyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
(3R)-N-[3-(benzylamino)-3-oxopropyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 447.53 g/mol, XLogP of 2.05, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[3-(benzylamino)-3-oxopropyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 41062304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).