4-methylsulfonyl-N-(2-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C19H22N2O5S — CID 53283787

IUPAC4-methylsulfonyl-N-(2-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(C)Oc1ccccc1NC(=O)C1CN(S(C)(=O)=O)c2ccccc2O1
InChIInChI=1S/C19H22N2O5S/c1-13(2)25-16-10-6-4-8-14(16)20-19(22)18-12-21(27(3,23)24)15-9-5-7-11-17(15)26-18/h4-11,13,18H,12H2,1-3H3,(H,20,22)
InChIKeyAWYBOLYPZMIEFN-UHFFFAOYSA-N
MW390.46 g/mol
LogP2.64
Rot. Bonds5

About 4-methylsulfonyl-N-(2-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-methylsulfonyl-N-(2-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 53283787) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is 4-methylsulfonyl-N-(2-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-methylsulfonyl-N-(2-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID53283787
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Name4-methylsulfonyl-N-(2-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(C)Oc1ccccc1NC(=O)C1CN(S(C)(=O)=O)c2ccccc2O1
InChIInChI=1S/C19H22N2O5S/c1-13(2)25-16-10-6-4-8-14(16)20-19(22)18-12-21(27(3,23)24)15-9-5-7-11-17(15)26-18/h4-11,13,18H,12H2,1-3H3,(H,20,22)
InChIKeyAWYBOLYPZMIEFN-UHFFFAOYSA-N
XLogP2.64
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methylsulfonyl-N-(2-propan-2-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43886433
(2S)-N-(2-methylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490307
(2R)-N-(2-fluorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92683675
(2R)-4-methylsulfonyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93491544
(2R)-N-(3-chloro-2-methylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28576822
(2S)-N-[(2S)-3-methylbutan-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100568579
(2S)-4-methylsulfonyl-N-(2,4,5-trichlorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 38104767
(2R)-N-cyclopropyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28633393
(2R)-N-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490035
(2S)-4-methylsulfonyl-N-[2-(piperidine-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92647076
(2R)-N-(2-ethoxyphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490689
(2R)-5-methylsulfonyl-N-(2-phenoxyphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 38099517

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-N-(2-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-methylsulfonyl-N-(2-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 53283787) is 4-methylsulfonyl-N-(2-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-methylsulfonyl-N-(2-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-methylsulfonyl-N-(2-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CC(C)Oc1ccccc1NC(=O)C1CN(S(C)(=O)=O)c2ccccc2O1.
What is the InChIKey of 4-methylsulfonyl-N-(2-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is AWYBOLYPZMIEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-13(2)25-16-10-6-4-8-14(16)20-19(22)18-12-21(27(3,23)24)15-9-5-7-11-17(15)26-18/h4-11,13,18H,12H2,1-3H3,(H,20,22).
What are the key properties of 4-methylsulfonyl-N-(2-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-methylsulfonyl-N-(2-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 390.46 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-N-(2-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 53283787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).