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

C21H16F2N2O4S — CID 53096501

IUPAC4-(benzenesulfonyl)-N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1F)C1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1
InChIInChI=1S/C21H16F2N2O4S/c22-14-10-11-17(16(23)12-14)24-21(26)20-13-25(18-8-4-5-9-19(18)29-20)30(27,28)15-6-2-1-3-7-15/h1-12,20H,13H2,(H,24,26)
InChIKeyZKSJLZRCNLSFHK-UHFFFAOYSA-N
MW430.43 g/mol
LogP3.56
Rot. Bonds4

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

4-(benzenesulfonyl)-N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 53096501) has the molecular formula C21H16F2N2O4S and a molecular weight of 430.43 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-(benzenesulfonyl)-N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID53096501
Molecular FormulaC21H16F2N2O4S
Molecular Weight430.43 g/mol
Exact Mass430.08
IUPAC Name4-(benzenesulfonyl)-N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1F)C1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1
InChIInChI=1S/C21H16F2N2O4S/c22-14-10-11-17(16(23)12-14)24-21(26)20-13-25(18-8-4-5-9-19(18)29-20)30(27,28)15-6-2-1-3-7-15/h1-12,20H,13H2,(H,24,26)
InChIKeyZKSJLZRCNLSFHK-UHFFFAOYSA-N
XLogP3.56
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-(benzenesulfonyl)-6-tert-butyl-N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080282
4-(benzenesulfonyl)-N-(2,6-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096510
(2R)-6-chloro-N-(2,4-difluorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080765
4-(benzenesulfonyl)-N-(2,4-dimethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096461
(2R)-4-(benzenesulfonyl)-N-phenyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080026
4-(benzenesulfonyl)-N-(2-methylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096458
(2S)-4-(benzenesulfonyl)-N-(2-chlorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080050
(2R)-4-(benzenesulfonyl)-N-(2,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080072
4-(4-fluorophenyl)sulfonyl-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 24511325
N-(4-bromo-2-fluorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43876012
(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

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-(benzenesulfonyl)-N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 53096501) is 4-(benzenesulfonyl)-N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-(benzenesulfonyl)-N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-(benzenesulfonyl)-N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is O=C(Nc1ccc(F)cc1F)C1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1.
What is the InChIKey of 4-(benzenesulfonyl)-N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is ZKSJLZRCNLSFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N2O4S/c22-14-10-11-17(16(23)12-14)24-21(26)20-13-25(18-8-4-5-9-19(18)29-20)30(27,28)15-6-2-1-3-7-15/h1-12,20H,13H2,(H,24,26).
What are the key properties of 4-(benzenesulfonyl)-N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-(benzenesulfonyl)-N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 430.43 g/mol, XLogP of 3.56, 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-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 53096501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).