(3S)-N-(4-fluorophenyl)-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide

C19H18FN3O5S — CID 92708415

IUPAC(3S)-N-(4-fluorophenyl)-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide
SMILESO=C(Nc1ccc(F)cc1)[C@H]1CCCN(S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)C1
InChIInChI=1S/C19H18FN3O5S/c20-13-3-5-14(6-4-13)21-18(24)12-2-1-9-23(11-12)29(26,27)15-7-8-16-17(10-15)28-19(25)22-16/h3-8,10,12H,1-2,9,11H2,(H,21,24)(H,22,25)/t12-/m0/s1
InChIKeyBZHMDEXUIQDRQE-LBPRGKRZSA-N
MW419.43 g/mol
LogP2.30
Rot. Bonds4

About (3S)-N-(4-fluorophenyl)-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide

(3S)-N-(4-fluorophenyl)-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide (PubChem CID 92708415) has the molecular formula C19H18FN3O5S and a molecular weight of 419.43 g/mol. Its IUPAC name is (3S)-N-(4-fluorophenyl)-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(4-fluorophenyl)-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide
PubChem CID92708415
Molecular FormulaC19H18FN3O5S
Molecular Weight419.43 g/mol
Exact Mass419.10
IUPAC Name(3S)-N-(4-fluorophenyl)-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide
SMILESO=C(Nc1ccc(F)cc1)[C@H]1CCCN(S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)C1
InChIInChI=1S/C19H18FN3O5S/c20-13-3-5-14(6-4-13)21-18(24)12-2-1-9-23(11-12)29(26,27)15-7-8-16-17(10-15)28-19(25)22-16/h3-8,10,12H,1-2,9,11H2,(H,21,24)(H,22,25)/t12-/m0/s1
InChIKeyBZHMDEXUIQDRQE-LBPRGKRZSA-N
XLogP2.30
TPSA112.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-(4-fluorophenyl)-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide
CID 92708414
(3S)-N-(4-acetamidophenyl)-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide
CID 92708460
N-(3,5-dimethylphenyl)-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide
CID 20949360
(3S)-N-(4-methylcyclohexyl)-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide
CID 92708441
(3R)-1-(4-fluorophenyl)sulfonyl-N-(4-methylphenyl)piperidine-3-carboxamide
CID 40639334
(3S)-1-(4-bromophenyl)sulfonyl-N-(4-fluorophenyl)piperidine-3-carboxamide
CID 41302452
1-(4-fluorophenyl)sulfonyl-N-(4-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide
CID 133166796
6-(3-methylpiperidin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one
CID 20866159
(3R)-N-(4-carbamoylphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 9207175
N-(4-carbamoylphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 3938384
(3S)-1-(4-fluorophenyl)sulfonyl-N-pyridin-4-ylpiperidine-3-carboxamide
CID 41008719
(3R)-1-(4-fluorophenyl)sulfonyl-N-pyridin-4-ylpiperidine-3-carboxamide
CID 41008721

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-fluorophenyl)-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(4-fluorophenyl)-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide (CID 92708415) is (3S)-N-(4-fluorophenyl)-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(4-fluorophenyl)-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(4-fluorophenyl)-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide is O=C(Nc1ccc(F)cc1)[C@H]1CCCN(S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)C1.
What is the InChIKey of (3S)-N-(4-fluorophenyl)-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide?
The InChIKey is BZHMDEXUIQDRQE-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H18FN3O5S/c20-13-3-5-14(6-4-13)21-18(24)12-2-1-9-23(11-12)29(26,27)15-7-8-16-17(10-15)28-19(25)22-16/h3-8,10,12H,1-2,9,11H2,(H,21,24)(H,22,25)/t12-/m0/s1.
What are the key properties of (3S)-N-(4-fluorophenyl)-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide?
(3S)-N-(4-fluorophenyl)-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide has a molecular weight of 419.43 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-fluorophenyl)-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide is sourced from PubChem (CID 92708415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).