(3S)-N-(2,4-difluorophenyl)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide

C23H25F2N3O5S — CID 93053624

IUPAC(3S)-N-(2,4-difluorophenyl)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide
SMILESCC[C@@H]1Oc2cc(S(=O)(=O)N3CCC[C@H](C(=O)Nc4ccc(F)cc4F)C3)c(C)cc2NC1=O
InChIInChI=1S/C23H25F2N3O5S/c1-3-19-23(30)27-18-9-13(2)21(11-20(18)33-19)34(31,32)28-8-4-5-14(12-28)22(29)26-17-7-6-15(24)10-16(17)25/h6-7,9-11,14,19H,3-5,8,12H2,1-2H3,(H,26,29)(H,27,30)/t14-,19-/m0/s1
InChIKeyKSDHKOHKQLGTKS-LIRRHRJNSA-N
MW493.53 g/mol
LogP3.42
Rot. Bonds5

About (3S)-N-(2,4-difluorophenyl)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide

(3S)-N-(2,4-difluorophenyl)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide (PubChem CID 93053624) has the molecular formula C23H25F2N3O5S and a molecular weight of 493.53 g/mol. Its IUPAC name is (3S)-N-(2,4-difluorophenyl)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2,4-difluorophenyl)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide
PubChem CID93053624
Molecular FormulaC23H25F2N3O5S
Molecular Weight493.53 g/mol
Exact Mass493.15
IUPAC Name(3S)-N-(2,4-difluorophenyl)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide
SMILESCC[C@@H]1Oc2cc(S(=O)(=O)N3CCC[C@H](C(=O)Nc4ccc(F)cc4F)C3)c(C)cc2NC1=O
InChIInChI=1S/C23H25F2N3O5S/c1-3-19-23(30)27-18-9-13(2)21(11-20(18)33-19)34(31,32)28-8-4-5-14(12-28)22(29)26-17-7-6-15(24)10-16(17)25/h6-7,9-11,14,19H,3-5,8,12H2,1-2H3,(H,26,29)(H,27,30)/t14-,19-/m0/s1
InChIKeyKSDHKOHKQLGTKS-LIRRHRJNSA-N
XLogP3.42
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.53
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-(2,4-difluorophenyl)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide
CID 98697678
(3S)-N-(2,4-difluorophenyl)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide
CID 98697679
(3R)-N-(2,5-dimethylphenyl)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide
CID 99734537
(3R)-N-(2-chlorophenyl)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide
CID 99734580
(3S)-N-cyclopropyl-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide
CID 93055421
N-cyclopentyl-1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 50764787
1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-fluorophenyl)piperidine-4-carboxamide
CID 46288936
(3S)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-ethyl-6-methylphenyl)piperidine-3-carboxamide
CID 93055441
(3R)-1-[[(2R)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(4-propan-2-ylphenyl)piperidine-3-carboxamide
CID 99734562
(3S)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(5-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 93053602
N-cyclohexyl-1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 50764781
(2S)-2-ethyl-6-methyl-7-[(3R)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 99768721

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2,4-difluorophenyl)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(2,4-difluorophenyl)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide (CID 93053624) is (3S)-N-(2,4-difluorophenyl)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(2,4-difluorophenyl)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(2,4-difluorophenyl)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide is CC[C@@H]1Oc2cc(S(=O)(=O)N3CCC[C@H](C(=O)Nc4ccc(F)cc4F)C3)c(C)cc2NC1=O.
What is the InChIKey of (3S)-N-(2,4-difluorophenyl)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide?
The InChIKey is KSDHKOHKQLGTKS-LIRRHRJNSA-N. The full InChI is InChI=1S/C23H25F2N3O5S/c1-3-19-23(30)27-18-9-13(2)21(11-20(18)33-19)34(31,32)28-8-4-5-14(12-28)22(29)26-17-7-6-15(24)10-16(17)25/h6-7,9-11,14,19H,3-5,8,12H2,1-2H3,(H,26,29)(H,27,30)/t14-,19-/m0/s1.
What are the key properties of (3S)-N-(2,4-difluorophenyl)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide?
(3S)-N-(2,4-difluorophenyl)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide has a molecular weight of 493.53 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2,4-difluorophenyl)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide is sourced from PubChem (CID 93053624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).