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

C25H31N3O5S — CID 99768715

IUPAC(3R)-N-ethyl-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-phenylpiperidine-3-carboxamide
SMILESCC[C@@H]1Oc2cc(S(=O)(=O)N3CCC[C@@H](C(=O)N(CC)c4ccccc4)C3)c(C)cc2NC1=O
InChIInChI=1S/C25H31N3O5S/c1-4-21-24(29)26-20-14-17(3)23(15-22(20)33-21)34(31,32)27-13-9-10-18(16-27)25(30)28(5-2)19-11-7-6-8-12-19/h6-8,11-12,14-15,18,21H,4-5,9-10,13,16H2,1-3H3,(H,26,29)/t18-,21+/m1/s1
InChIKeyHFXCVVMZRVAVOI-NQIIRXRSSA-N
MW485.61 g/mol
LogP3.56
Rot. Bonds6

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

(3R)-N-ethyl-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-phenylpiperidine-3-carboxamide (PubChem CID 99768715) has the molecular formula C25H31N3O5S and a molecular weight of 485.61 g/mol. Its IUPAC name is (3R)-N-ethyl-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-phenylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-ethyl-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-phenylpiperidine-3-carboxamide
PubChem CID99768715
Molecular FormulaC25H31N3O5S
Molecular Weight485.61 g/mol
Exact Mass485.20
IUPAC Name(3R)-N-ethyl-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-phenylpiperidine-3-carboxamide
SMILESCC[C@@H]1Oc2cc(S(=O)(=O)N3CCC[C@@H](C(=O)N(CC)c4ccccc4)C3)c(C)cc2NC1=O
InChIInChI=1S/C25H31N3O5S/c1-4-21-24(29)26-20-14-17(3)23(15-22(20)33-21)34(31,32)27-13-9-10-18(16-27)25(30)28(5-2)19-11-7-6-8-12-19/h6-8,11-12,14-15,18,21H,4-5,9-10,13,16H2,1-3H3,(H,26,29)/t18-,21+/m1/s1
InChIKeyHFXCVVMZRVAVOI-NQIIRXRSSA-N
XLogP3.56
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-ethyl-N-(3-methylphenyl)piperidine-3-carboxamide
CID 50764657
(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)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-phenylethyl)piperidine-3-carboxamide
CID 93055427
(3S)-N-cyclopropyl-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide
CID 93055421
(2S)-2-ethyl-6-methyl-7-[(3R)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 99768721
(3S)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide
CID 93055487
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-phenylpropyl)piperidine-3-carboxamide
CID 50764720
N-cyclohexyl-1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 50764781
1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-ethyl-N-phenylpiperidine-4-carboxamide
CID 46288847
(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
(2S)-7-[(3R)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]sulfonyl-2-ethyl-6-methyl-4H-1,4-benzoxazin-3-one
CID 99734531

Frequently Asked Questions

What is the IUPAC name of (3R)-N-ethyl-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-phenylpiperidine-3-carboxamide?
The IUPAC name of (3R)-N-ethyl-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-phenylpiperidine-3-carboxamide (CID 99768715) is (3R)-N-ethyl-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-phenylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-ethyl-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-phenylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-N-ethyl-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-phenylpiperidine-3-carboxamide is CC[C@@H]1Oc2cc(S(=O)(=O)N3CCC[C@@H](C(=O)N(CC)c4ccccc4)C3)c(C)cc2NC1=O.
What is the InChIKey of (3R)-N-ethyl-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-phenylpiperidine-3-carboxamide?
The InChIKey is HFXCVVMZRVAVOI-NQIIRXRSSA-N. The full InChI is InChI=1S/C25H31N3O5S/c1-4-21-24(29)26-20-14-17(3)23(15-22(20)33-21)34(31,32)27-13-9-10-18(16-27)25(30)28(5-2)19-11-7-6-8-12-19/h6-8,11-12,14-15,18,21H,4-5,9-10,13,16H2,1-3H3,(H,26,29)/t18-,21+/m1/s1.
What are the key properties of (3R)-N-ethyl-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-phenylpiperidine-3-carboxamide?
(3R)-N-ethyl-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-phenylpiperidine-3-carboxamide has a molecular weight of 485.61 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-ethyl-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-phenylpiperidine-3-carboxamide is sourced from PubChem (CID 99768715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).