4-(benzenesulfonyl)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C22H17F3N2O4S — CID 53096508

IUPAC4-(benzenesulfonyl)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)C1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1
InChIInChI=1S/C22H17F3N2O4S/c23-22(24,25)15-10-12-16(13-11-15)26-21(28)20-14-27(18-8-4-5-9-19(18)31-20)32(29,30)17-6-2-1-3-7-17/h1-13,20H,14H2,(H,26,28)
InChIKeyCKKUIIYRGDBRPZ-UHFFFAOYSA-N
MW462.45 g/mol
LogP4.30
Rot. Bonds4

About 4-(benzenesulfonyl)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-(benzenesulfonyl)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 53096508) has the molecular formula C22H17F3N2O4S and a molecular weight of 462.45 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-(benzenesulfonyl)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID53096508
Molecular FormulaC22H17F3N2O4S
Molecular Weight462.45 g/mol
Exact Mass462.09
IUPAC Name4-(benzenesulfonyl)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)C1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1
InChIInChI=1S/C22H17F3N2O4S/c23-22(24,25)15-10-12-16(13-11-15)26-21(28)20-14-27(18-8-4-5-9-19(18)31-20)32(29,30)17-6-2-1-3-7-17/h1-13,20H,14H2,(H,26,28)
InChIKeyCKKUIIYRGDBRPZ-UHFFFAOYSA-N
XLogP4.30
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.45
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(benzenesulfonyl)-N-[4-(trifluoromethyl)phenyl]-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

(2S)-4-(4-methoxyphenyl)sulfonyl-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080908
(2R)-4-(benzenesulfonyl)-N-phenyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080026
(2R)-4-(benzenesulfonyl)-N-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080058
(2R)-4-(benzenesulfonyl)-N-(4-ethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080090
4-(benzenesulfonyl)-N-(2,6-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096510
5-methylsulfonyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43924866
4-(benzenesulfonyl)-N-(3-chloro-4-methylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096495
(2R)-N-(4-chlorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41178483
(2R)-4-(benzenesulfonyl)-6-tert-butyl-N-(4-ethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080248
(2R)-4-(benzenesulfonyl)-6-tert-butyl-N-(4-propan-2-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080230
(2S)-4-(benzenesulfonyl)-N-(2-chlorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080050
4-(benzenesulfonyl)-N-(2-methylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096458

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-(benzenesulfonyl)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 53096508) is 4-(benzenesulfonyl)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-(benzenesulfonyl)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-(benzenesulfonyl)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is O=C(Nc1ccc(C(F)(F)F)cc1)C1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1.
What is the InChIKey of 4-(benzenesulfonyl)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is CKKUIIYRGDBRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O4S/c23-22(24,25)15-10-12-16(13-11-15)26-21(28)20-14-27(18-8-4-5-9-19(18)31-20)32(29,30)17-6-2-1-3-7-17/h1-13,20H,14H2,(H,26,28).
What are the key properties of 4-(benzenesulfonyl)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-(benzenesulfonyl)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 462.45 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 53096508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).