4-(benzenesulfonyl)-N-(2,4-dimethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C23H22N2O4S — CID 53096461

IUPAC4-(benzenesulfonyl)-N-(2,4-dimethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc(NC(=O)C2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)c(C)c1
InChIInChI=1S/C23H22N2O4S/c1-16-12-13-19(17(2)14-16)24-23(26)22-15-25(20-10-6-7-11-21(20)29-22)30(27,28)18-8-4-3-5-9-18/h3-14,22H,15H2,1-2H3,(H,24,26)
InChIKeyCMHZURDMIJLNIG-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.90
Rot. Bonds4

About 4-(benzenesulfonyl)-N-(2,4-dimethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-(benzenesulfonyl)-N-(2,4-dimethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 53096461) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-N-(2,4-dimethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-(benzenesulfonyl)-N-(2,4-dimethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID53096461
Molecular FormulaC23H22N2O4S
Molecular Weight422.51 g/mol
Exact Mass422.13
IUPAC Name4-(benzenesulfonyl)-N-(2,4-dimethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc(NC(=O)C2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)c(C)c1
InChIInChI=1S/C23H22N2O4S/c1-16-12-13-19(17(2)14-16)24-23(26)22-15-25(20-10-6-7-11-21(20)29-22)30(27,28)18-8-4-3-5-9-18/h3-14,22H,15H2,1-2H3,(H,24,26)
InChIKeyCMHZURDMIJLNIG-UHFFFAOYSA-N
XLogP3.90
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-(2,4-dimethylphenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41178473
(2S)-N-(2,4-dimethylphenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41178474
4-(benzenesulfonyl)-N-(2-methylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096458
(2R)-N-(2,5-dimethylphenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41178476
(2S)-N-(2,3-dimethylphenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41178500
4-(benzenesulfonyl)-N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096501
(2R)-4-(benzenesulfonyl)-N-phenyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080026
(2R)-4-(benzenesulfonyl)-N-(2,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080072
(2S)-N-(2,4-dimethylphenyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490357
(2S)-4-(benzenesulfonyl)-N-(2-chlorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080050
(2S)-4-(benzenesulfonyl)-6-tert-butyl-N-(2,5-dimethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080219
(2R)-N-(2,5-dichlorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41168629

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-N-(2,4-dimethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-(benzenesulfonyl)-N-(2,4-dimethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 53096461) is 4-(benzenesulfonyl)-N-(2,4-dimethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-(benzenesulfonyl)-N-(2,4-dimethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-(benzenesulfonyl)-N-(2,4-dimethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1ccc(NC(=O)C2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)c(C)c1.
What is the InChIKey of 4-(benzenesulfonyl)-N-(2,4-dimethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is CMHZURDMIJLNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4S/c1-16-12-13-19(17(2)14-16)24-23(26)22-15-25(20-10-6-7-11-21(20)29-22)30(27,28)18-8-4-3-5-9-18/h3-14,22H,15H2,1-2H3,(H,24,26).
What are the key properties of 4-(benzenesulfonyl)-N-(2,4-dimethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-(benzenesulfonyl)-N-(2,4-dimethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 422.51 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-N-(2,4-dimethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 53096461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).