(2S)-N-(3-methylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C17H18N2O4S — CID 92673567

IUPAC(2S)-N-(3-methylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1cccc(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3ccccc3O2)c1
InChIInChI=1S/C17H18N2O4S/c1-12-6-5-7-13(10-12)18-17(20)16-11-19(24(2,21)22)14-8-3-4-9-15(14)23-16/h3-10,16H,11H2,1-2H3,(H,18,20)/t16-/m0/s1
InChIKeyXGRWCYBSEQMUPD-INIZCTEOSA-N
MW346.41 g/mol
LogP2.16
Rot. Bonds3

About (2S)-N-(3-methylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-N-(3-methylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 92673567) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is (2S)-N-(3-methylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(3-methylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID92673567
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Name(2S)-N-(3-methylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1cccc(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3ccccc3O2)c1
InChIInChI=1S/C17H18N2O4S/c1-12-6-5-7-13(10-12)18-17(20)16-11-19(24(2,21)22)14-8-3-4-9-15(14)23-16/h3-10,16H,11H2,1-2H3,(H,18,20)/t16-/m0/s1
InChIKeyXGRWCYBSEQMUPD-INIZCTEOSA-N
XLogP2.16
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-(3,5-dimethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490432
(2S)-N-(3-acetamidophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 38102178
(2R)-6-chloro-N-(3-methylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490328
(2S)-N-(4-bromo-3-methylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93491629
(2S)-7-methyl-N-(3-methylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 95081286
(2S)-N-(3-chloro-4-fluorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92672530
methyl 3-[(6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]benzoate
CID 43926231
(2S)-N-(2-methylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490307
(2S)-N-(3,4-dimethylphenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490456
(2S)-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 99958240
(2S)-N-(3,5-dimethylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490437
(2R)-N-cyclopropyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28633393

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-methylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-N-(3-methylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 92673567) is (2S)-N-(3-methylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-N-(3-methylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-N-(3-methylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1cccc(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3ccccc3O2)c1.
What is the InChIKey of (2S)-N-(3-methylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is XGRWCYBSEQMUPD-INIZCTEOSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-12-6-5-7-13(10-12)18-17(20)16-11-19(24(2,21)22)14-8-3-4-9-15(14)23-16/h3-10,16H,11H2,1-2H3,(H,18,20)/t16-/m0/s1.
What are the key properties of (2S)-N-(3-methylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-N-(3-methylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 346.41 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-methylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 92673567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).