(2R)-N-(2,4-dimethoxyphenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C19H22N2O6S — CID 93490796

IUPAC(2R)-N-(2,4-dimethoxyphenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOc1ccc(NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)c(OC)c1
InChIInChI=1S/C19H22N2O6S/c1-12-5-8-16-15(9-12)21(28(4,23)24)11-18(27-16)19(22)20-14-7-6-13(25-2)10-17(14)26-3/h5-10,18H,11H2,1-4H3,(H,20,22)/t18-/m1/s1
InChIKeyHOKRRFDKFOYTON-GOSISDBHSA-N
MW406.46 g/mol
LogP2.18
Rot. Bonds5

About (2R)-N-(2,4-dimethoxyphenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-N-(2,4-dimethoxyphenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 93490796) has the molecular formula C19H22N2O6S and a molecular weight of 406.46 g/mol. Its IUPAC name is (2R)-N-(2,4-dimethoxyphenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-(2,4-dimethoxyphenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID93490796
Molecular FormulaC19H22N2O6S
Molecular Weight406.46 g/mol
Exact Mass406.12
IUPAC Name(2R)-N-(2,4-dimethoxyphenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOc1ccc(NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)c(OC)c1
InChIInChI=1S/C19H22N2O6S/c1-12-5-8-16-15(9-12)21(28(4,23)24)11-18(27-16)19(22)20-14-7-6-13(25-2)10-17(14)26-3/h5-10,18H,11H2,1-4H3,(H,20,22)/t18-/m1/s1
InChIKeyHOKRRFDKFOYTON-GOSISDBHSA-N
XLogP2.18
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-(2,4-dimethoxyphenyl)-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 95081333
(2S)-6-tert-butyl-N-(2,4-dimethoxyphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490799
(2S)-N-(2,4-dimethylphenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490357
N-(4-iodo-2-methylphenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43923873
methyl 2-methyl-3-[[(2S)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate
CID 93492166
(2R)-N-[2-(4-methoxyphenyl)ethyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93491307
(2S)-N-(3,4-dimethylphenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490456
(2R)-4-(benzenesulfonyl)-N-(2,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080072
N-(2,6-dimethylphenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43919210
methyl 4-chloro-3-[[(2R)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate
CID 38096558
(2R)-6-chloro-N-(2,4-dimethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490360
(2S)-N-cyclopentyl-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490133

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2,4-dimethoxyphenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-N-(2,4-dimethoxyphenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 93490796) is (2R)-N-(2,4-dimethoxyphenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-N-(2,4-dimethoxyphenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-N-(2,4-dimethoxyphenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1ccc(NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)c(OC)c1.
What is the InChIKey of (2R)-N-(2,4-dimethoxyphenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is HOKRRFDKFOYTON-GOSISDBHSA-N. The full InChI is InChI=1S/C19H22N2O6S/c1-12-5-8-16-15(9-12)21(28(4,23)24)11-18(27-16)19(22)20-14-7-6-13(25-2)10-17(14)26-3/h5-10,18H,11H2,1-4H3,(H,20,22)/t18-/m1/s1.
What are the key properties of (2R)-N-(2,4-dimethoxyphenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-N-(2,4-dimethoxyphenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 406.46 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2,4-dimethoxyphenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 93490796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).