(2R)-N-(3,5-dimethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C18H20N2O4S — CID 93490432

IUPAC(2R)-N-(3,5-dimethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1cc(C)cc(NC(=O)[C@H]2CN(S(C)(=O)=O)c3ccccc3O2)c1
InChIInChI=1S/C18H20N2O4S/c1-12-8-13(2)10-14(9-12)19-18(21)17-11-20(25(3,22)23)15-6-4-5-7-16(15)24-17/h4-10,17H,11H2,1-3H3,(H,19,21)/t17-/m1/s1
InChIKeyKHSRBGQDKQNRMZ-QGZVFWFLSA-N
MW360.44 g/mol
LogP2.47
Rot. Bonds3

About (2R)-N-(3,5-dimethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-N-(3,5-dimethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 93490432) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is (2R)-N-(3,5-dimethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-(3,5-dimethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID93490432
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name(2R)-N-(3,5-dimethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1cc(C)cc(NC(=O)[C@H]2CN(S(C)(=O)=O)c3ccccc3O2)c1
InChIInChI=1S/C18H20N2O4S/c1-12-8-13(2)10-14(9-12)19-18(21)17-11-20(25(3,22)23)15-6-4-5-7-16(15)24-17/h4-10,17H,11H2,1-3H3,(H,19,21)/t17-/m1/s1
InChIKeyKHSRBGQDKQNRMZ-QGZVFWFLSA-N
XLogP2.47
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(3-methylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92673567
(2S)-N-(3,5-dimethylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490437
(2S)-N-(4-bromo-3-methylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93491629
(2S)-N-(3-acetamidophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 38102178
(2S)-N-(2-methylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490307
(2S)-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 99958240
(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)-N-(3-chloro-4-fluorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92672530
(2R)-N-cyclopentyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93070536
4-methylsulfonyl-N-[4-(phenylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 132617762

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3,5-dimethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-N-(3,5-dimethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 93490432) is (2R)-N-(3,5-dimethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-N-(3,5-dimethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-N-(3,5-dimethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1cc(C)cc(NC(=O)[C@H]2CN(S(C)(=O)=O)c3ccccc3O2)c1.
What is the InChIKey of (2R)-N-(3,5-dimethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is KHSRBGQDKQNRMZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-12-8-13(2)10-14(9-12)19-18(21)17-11-20(25(3,22)23)15-6-4-5-7-16(15)24-17/h4-10,17H,11H2,1-3H3,(H,19,21)/t17-/m1/s1.
What are the key properties of (2R)-N-(3,5-dimethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-N-(3,5-dimethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 360.44 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3,5-dimethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 93490432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).