(2R)-4-(benzenesulfonyl)-6-tert-butyl-N-(4-propan-2-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C28H32N2O4S — CID 95080230

IUPAC(2R)-4-(benzenesulfonyl)-6-tert-butyl-N-(4-propan-2-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(C)c1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3cc(C(C)(C)C)ccc3O2)cc1
InChIInChI=1S/C28H32N2O4S/c1-19(2)20-11-14-22(15-12-20)29-27(31)26-18-30(35(32,33)23-9-7-6-8-10-23)24-17-21(28(3,4)5)13-16-25(24)34-26/h6-17,19,26H,18H2,1-5H3,(H,29,31)/t26-/m1/s1
InChIKeyKCWURKMJOCHGFQ-AREMUKBSSA-N
MW492.64 g/mol
LogP5.70
Rot. Bonds5

About (2R)-4-(benzenesulfonyl)-6-tert-butyl-N-(4-propan-2-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-4-(benzenesulfonyl)-6-tert-butyl-N-(4-propan-2-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 95080230) has the molecular formula C28H32N2O4S and a molecular weight of 492.64 g/mol. Its IUPAC name is (2R)-4-(benzenesulfonyl)-6-tert-butyl-N-(4-propan-2-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-(benzenesulfonyl)-6-tert-butyl-N-(4-propan-2-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID95080230
Molecular FormulaC28H32N2O4S
Molecular Weight492.64 g/mol
Exact Mass492.21
IUPAC Name(2R)-4-(benzenesulfonyl)-6-tert-butyl-N-(4-propan-2-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(C)c1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3cc(C(C)(C)C)ccc3O2)cc1
InChIInChI=1S/C28H32N2O4S/c1-19(2)20-11-14-22(15-12-20)29-27(31)26-18-30(35(32,33)23-9-7-6-8-10-23)24-17-21(28(3,4)5)13-16-25(24)34-26/h6-17,19,26H,18H2,1-5H3,(H,29,31)/t26-/m1/s1
InChIKeyKCWURKMJOCHGFQ-AREMUKBSSA-N
XLogP5.70
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.64
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-4-(benzenesulfonyl)-6-tert-butyl-N-(4-propan-2-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-4-(benzenesulfonyl)-6-tert-butyl-N-(4-ethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080248
(2S)-4-(benzenesulfonyl)-6-tert-butyl-N-(3,4-dimethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080225
(2R)-4-(benzenesulfonyl)-6-tert-butyl-N-(3,4-dimethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080226
4-(benzenesulfonyl)-6-tert-butyl-N-dibenzofuran-3-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133235974
(2R)-4-(benzenesulfonyl)-6-tert-butyl-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125080730
(2R)-4-(benzenesulfonyl)-6-tert-butyl-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125080731
4-(benzenesulfonyl)-6-tert-butyl-N-(3-methylbutyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096571
(2R)-4-(benzenesulfonyl)-6-tert-butyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92732746
4-(benzenesulfonyl)-6-tert-butyl-N-(2-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096544
(2S)-4-(benzenesulfonyl)-6-tert-butyl-N-(2,5-dimethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080219
(2S)-4-(benzenesulfonyl)-6-tert-butyl-N-prop-2-enyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080197
(2S)-4-(benzenesulfonyl)-6-tert-butyl-N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080282

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(benzenesulfonyl)-6-tert-butyl-N-(4-propan-2-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-4-(benzenesulfonyl)-6-tert-butyl-N-(4-propan-2-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 95080230) is (2R)-4-(benzenesulfonyl)-6-tert-butyl-N-(4-propan-2-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-4-(benzenesulfonyl)-6-tert-butyl-N-(4-propan-2-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-4-(benzenesulfonyl)-6-tert-butyl-N-(4-propan-2-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CC(C)c1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3cc(C(C)(C)C)ccc3O2)cc1.
What is the InChIKey of (2R)-4-(benzenesulfonyl)-6-tert-butyl-N-(4-propan-2-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is KCWURKMJOCHGFQ-AREMUKBSSA-N. The full InChI is InChI=1S/C28H32N2O4S/c1-19(2)20-11-14-22(15-12-20)29-27(31)26-18-30(35(32,33)23-9-7-6-8-10-23)24-17-21(28(3,4)5)13-16-25(24)34-26/h6-17,19,26H,18H2,1-5H3,(H,29,31)/t26-/m1/s1.
What are the key properties of (2R)-4-(benzenesulfonyl)-6-tert-butyl-N-(4-propan-2-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-4-(benzenesulfonyl)-6-tert-butyl-N-(4-propan-2-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 492.64 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(benzenesulfonyl)-6-tert-butyl-N-(4-propan-2-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 95080230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).