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

C19H22N2O4S — CID 43886433

IUPAC4-methylsulfonyl-N-(2-propan-2-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(C)c1ccccc1NC(=O)C1CN(S(C)(=O)=O)c2ccccc2O1
InChIInChI=1S/C19H22N2O4S/c1-13(2)14-8-4-5-9-15(14)20-19(22)18-12-21(26(3,23)24)16-10-6-7-11-17(16)25-18/h4-11,13,18H,12H2,1-3H3,(H,20,22)
InChIKeyMLRQRBFZPPCLHD-UHFFFAOYSA-N
MW374.46 g/mol
LogP2.98
Rot. Bonds4

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

4-methylsulfonyl-N-(2-propan-2-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 43886433) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is 4-methylsulfonyl-N-(2-propan-2-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-methylsulfonyl-N-(2-propan-2-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID43886433
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Name4-methylsulfonyl-N-(2-propan-2-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(C)c1ccccc1NC(=O)C1CN(S(C)(=O)=O)c2ccccc2O1
InChIInChI=1S/C19H22N2O4S/c1-13(2)14-8-4-5-9-15(14)20-19(22)18-12-21(26(3,23)24)16-10-6-7-11-17(16)25-18/h4-11,13,18H,12H2,1-3H3,(H,20,22)
InChIKeyMLRQRBFZPPCLHD-UHFFFAOYSA-N
XLogP2.98
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-5-methylsulfonyl-N-(2-propan-2-ylphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93492057
N-(2-methyl-6-propan-2-ylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43924779
(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
4-methylsulfonyl-N-(2-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53283787
(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-(2,6-difluorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94011881
(2R)-N-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490035

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-N-(2-propan-2-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-methylsulfonyl-N-(2-propan-2-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 43886433) is 4-methylsulfonyl-N-(2-propan-2-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-methylsulfonyl-N-(2-propan-2-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-methylsulfonyl-N-(2-propan-2-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CC(C)c1ccccc1NC(=O)C1CN(S(C)(=O)=O)c2ccccc2O1.
What is the InChIKey of 4-methylsulfonyl-N-(2-propan-2-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is MLRQRBFZPPCLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-13(2)14-8-4-5-9-15(14)20-19(22)18-12-21(26(3,23)24)16-10-6-7-11-17(16)25-18/h4-11,13,18H,12H2,1-3H3,(H,20,22).
What are the key properties of 4-methylsulfonyl-N-(2-propan-2-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-methylsulfonyl-N-(2-propan-2-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 374.46 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-N-(2-propan-2-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 43886433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).