(2R)-N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-ethyl-N,6-dimethyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide

C23H27N3O5S — CID 94083956

IUPAC(2R)-N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-ethyl-N,6-dimethyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
SMILESCC[C@H]1Oc2cc(S(=O)(=O)N(C)CC(=O)N3CCCc4ccccc43)c(C)cc2NC1=O
InChIInChI=1S/C23H27N3O5S/c1-4-19-23(28)24-17-12-15(2)21(13-20(17)31-19)32(29,30)25(3)14-22(27)26-11-7-9-16-8-5-6-10-18(16)26/h5-6,8,10,12-13,19H,4,7,9,11,14H2,1-3H3,(H,24,28)/t19-/m1/s1
InChIKeyJWRFHBCNEJDFBS-LJQANCHMSA-N
MW457.55 g/mol
LogP2.70
Rot. Bonds5

About (2R)-N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-ethyl-N,6-dimethyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide

(2R)-N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-ethyl-N,6-dimethyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide (PubChem CID 94083956) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is (2R)-N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-ethyl-N,6-dimethyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide.

Molecular Properties

Compound Name(2R)-N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-ethyl-N,6-dimethyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
PubChem CID94083956
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC Name(2R)-N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-ethyl-N,6-dimethyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
SMILESCC[C@H]1Oc2cc(S(=O)(=O)N(C)CC(=O)N3CCCc4ccccc43)c(C)cc2NC1=O
InChIInChI=1S/C23H27N3O5S/c1-4-19-23(28)24-17-12-15(2)21(13-20(17)31-19)32(29,30)25(3)14-22(27)26-11-7-9-16-8-5-6-10-18(16)26/h5-6,8,10,12-13,19H,4,7,9,11,14H2,1-3H3,(H,24,28)/t19-/m1/s1
InChIKeyJWRFHBCNEJDFBS-LJQANCHMSA-N
XLogP2.70
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-ethyl-N,6-dimethyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide with MolForge

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Launch Full Analysis

Related Compounds

(2R)-7-[4-(2,3-dihydroindole-1-carbonyl)piperidin-1-yl]sulfonyl-2-ethyl-6-methyl-4H-1,4-benzoxazin-3-one
CID 92866071
(2S)-N,2,6-trimethyl-3-oxo-N-(2-oxo-2-piperidin-1-ylethyl)-4H-1,4-benzoxazine-7-sulfonamide
CID 93060900
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]acetamide
CID 98747639
7-[4-(3,4-dihydro-2H-quinoline-1-carbonyl)piperidin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one
CID 46288662
6-[4-(2,3-dihydroindole-1-carbonyl)piperidin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one
CID 53068544
N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N,6-dimethyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 50808426
(2S)-7-[(2R)-2-(2,3-dihydroindole-1-carbonyl)pyrrolidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
CID 98747324
7-(3,4-dihydro-2H-quinoline-1-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 110682831
(2R)-7-[4-(2,3-dihydroindole-1-carbonyl)piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
CID 92865901
(3R)-N-ethyl-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-phenylpiperidine-3-carboxamide
CID 99768715
(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
2-[cyclohexyl(methyl)amino]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 54817931

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-ethyl-N,6-dimethyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide?
The IUPAC name of (2R)-N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-ethyl-N,6-dimethyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide (CID 94083956) is (2R)-N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-ethyl-N,6-dimethyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide.
What is the SMILES notation for (2R)-N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-ethyl-N,6-dimethyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide?
The canonical SMILES for (2R)-N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-ethyl-N,6-dimethyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide is CC[C@H]1Oc2cc(S(=O)(=O)N(C)CC(=O)N3CCCc4ccccc43)c(C)cc2NC1=O.
What is the InChIKey of (2R)-N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-ethyl-N,6-dimethyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide?
The InChIKey is JWRFHBCNEJDFBS-LJQANCHMSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-4-19-23(28)24-17-12-15(2)21(13-20(17)31-19)32(29,30)25(3)14-22(27)26-11-7-9-16-8-5-6-10-18(16)26/h5-6,8,10,12-13,19H,4,7,9,11,14H2,1-3H3,(H,24,28)/t19-/m1/s1.
What are the key properties of (2R)-N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-ethyl-N,6-dimethyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide?
(2R)-N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-ethyl-N,6-dimethyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide has a molecular weight of 457.55 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-ethyl-N,6-dimethyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide is sourced from PubChem (CID 94083956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).