4-acetyl-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide

C19H28N2O4S — CID 99730606

IUPAC4-acetyl-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
SMILESCC(=O)N1CCOc2ccc(S(=O)(=O)N(C)[C@@H]3CCC[C@@H](C)[C@@H]3C)cc21
InChIInChI=1S/C19H28N2O4S/c1-13-6-5-7-17(14(13)2)20(4)26(23,24)16-8-9-19-18(12-16)21(15(3)22)10-11-25-19/h8-9,12-14,17H,5-7,10-11H2,1-4H3/t13-,14+,17-/m1/s1
InChIKeyVQJAJDZCEUWDNU-JKIFEVAISA-N
MW380.51 g/mol
LogP2.88
Rot. Bonds3

About 4-acetyl-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide

4-acetyl-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide (PubChem CID 99730606) has the molecular formula C19H28N2O4S and a molecular weight of 380.51 g/mol. Its IUPAC name is 4-acetyl-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide.

Molecular Properties

Compound Name4-acetyl-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
PubChem CID99730606
Molecular FormulaC19H28N2O4S
Molecular Weight380.51 g/mol
Exact Mass380.18
IUPAC Name4-acetyl-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
SMILESCC(=O)N1CCOc2ccc(S(=O)(=O)N(C)[C@@H]3CCC[C@@H](C)[C@@H]3C)cc21
InChIInChI=1S/C19H28N2O4S/c1-13-6-5-7-17(14(13)2)20(4)26(23,24)16-8-9-19-18(12-16)21(15(3)22)10-11-25-19/h8-9,12-14,17H,5-7,10-11H2,1-4H3/t13-,14+,17-/m1/s1
InChIKeyVQJAJDZCEUWDNU-JKIFEVAISA-N
XLogP2.88
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-acetyl-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide with MolForge

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Related Compounds

4-acetyl-2,3-dihydro-1,4-benzoxazine-6-sulfonyl chloride
CID 25219434
1-(6-morpholin-4-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 110647609
4-acetyl-N-methyl-N-(2-pyridin-4-ylethyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 110648531
4-[[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]methyl]-N-[(1R,2S)-2-methylcyclohexyl]cyclohexane-1-carboxamide
CID 92688112
1-[6-[(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 20969858
1-[6-[2-(4-chlorophenyl)pyrrolidin-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 20895710
1-[6-[(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 20969859
1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 12510541
1-(6-hydroxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 10679323
4-acetyl-N-(4-propan-2-ylphenyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 22519416
4-acetyl-N-(3,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 22519354
N-[3-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]phenyl]acetamide
CID 110650548

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide?
The IUPAC name of 4-acetyl-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide (CID 99730606) is 4-acetyl-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide.
What is the SMILES notation for 4-acetyl-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide?
The canonical SMILES for 4-acetyl-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide is CC(=O)N1CCOc2ccc(S(=O)(=O)N(C)[C@@H]3CCC[C@@H](C)[C@@H]3C)cc21.
What is the InChIKey of 4-acetyl-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide?
The InChIKey is VQJAJDZCEUWDNU-JKIFEVAISA-N. The full InChI is InChI=1S/C19H28N2O4S/c1-13-6-5-7-17(14(13)2)20(4)26(23,24)16-8-9-19-18(12-16)21(15(3)22)10-11-25-19/h8-9,12-14,17H,5-7,10-11H2,1-4H3/t13-,14+,17-/m1/s1.
What are the key properties of 4-acetyl-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide?
4-acetyl-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide has a molecular weight of 380.51 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide is sourced from PubChem (CID 99730606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).