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

C17H17BrN2O4S — CID 93491629

IUPAC(2S)-N-(4-bromo-3-methylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1cc(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3ccccc3O2)ccc1Br
InChIInChI=1S/C17H17BrN2O4S/c1-11-9-12(7-8-13(11)18)19-17(21)16-10-20(25(2,22)23)14-5-3-4-6-15(14)24-16/h3-9,16H,10H2,1-2H3,(H,19,21)/t16-/m0/s1
InChIKeyQAQGNSOBQRAWHY-INIZCTEOSA-N
MW425.30 g/mol
LogP2.92
Rot. Bonds3

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

(2S)-N-(4-bromo-3-methylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 93491629) has the molecular formula C17H17BrN2O4S and a molecular weight of 425.30 g/mol. Its IUPAC name is (2S)-N-(4-bromo-3-methylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(4-bromo-3-methylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID93491629
Molecular FormulaC17H17BrN2O4S
Molecular Weight425.30 g/mol
Exact Mass424.01
IUPAC Name(2S)-N-(4-bromo-3-methylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1cc(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3ccccc3O2)ccc1Br
InChIInChI=1S/C17H17BrN2O4S/c1-11-9-12(7-8-13(11)18)19-17(21)16-10-20(25(2,22)23)14-5-3-4-6-15(14)24-16/h3-9,16H,10H2,1-2H3,(H,19,21)/t16-/m0/s1
InChIKeyQAQGNSOBQRAWHY-INIZCTEOSA-N
XLogP2.92
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.30
LogP ≤ 52.92
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
(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
(2S)-N-(3-chloro-4-fluorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92672530
(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
6-tert-butyl-N-(3,4-dimethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43919293
(2S)-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 99958240
(2R)-N-cyclopropyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28633393
4-methylsulfonyl-N-[4-(phenylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 132617762
(2R)-N-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490035
N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133203649

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-bromo-3-methylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-N-(4-bromo-3-methylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 93491629) is (2S)-N-(4-bromo-3-methylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-N-(4-bromo-3-methylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-N-(4-bromo-3-methylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1cc(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3ccccc3O2)ccc1Br.
What is the InChIKey of (2S)-N-(4-bromo-3-methylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is QAQGNSOBQRAWHY-INIZCTEOSA-N. The full InChI is InChI=1S/C17H17BrN2O4S/c1-11-9-12(7-8-13(11)18)19-17(21)16-10-20(25(2,22)23)14-5-3-4-6-15(14)24-16/h3-9,16H,10H2,1-2H3,(H,19,21)/t16-/m0/s1.
What are the key properties of (2S)-N-(4-bromo-3-methylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-N-(4-bromo-3-methylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 425.30 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-bromo-3-methylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 93491629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).