4-(2-phenylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C21H18N2O4S — CID 42946362

IUPAC4-(2-phenylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESNC(=O)C1CN(S(=O)(=O)c2ccccc2-c2ccccc2)c2ccccc2O1
InChIInChI=1S/C21H18N2O4S/c22-21(24)19-14-23(17-11-5-6-12-18(17)27-19)28(25,26)20-13-7-4-10-16(20)15-8-2-1-3-9-15/h1-13,19H,14H2,(H2,22,24)
InChIKeyPZHFFPIOQBDKFH-UHFFFAOYSA-N
MW394.45 g/mol
LogP2.80
Rot. Bonds4

About 4-(2-phenylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-(2-phenylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 42946362) has the molecular formula C21H18N2O4S and a molecular weight of 394.45 g/mol. Its IUPAC name is 4-(2-phenylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-(2-phenylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID42946362
Molecular FormulaC21H18N2O4S
Molecular Weight394.45 g/mol
Exact Mass394.10
IUPAC Name4-(2-phenylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESNC(=O)C1CN(S(=O)(=O)c2ccccc2-c2ccccc2)c2ccccc2O1
InChIInChI=1S/C21H18N2O4S/c22-21(24)19-14-23(17-11-5-6-12-18(17)27-19)28(25,26)20-13-7-4-10-16(20)15-8-2-1-3-9-15/h1-13,19H,14H2,(H2,22,24)
InChIKeyPZHFFPIOQBDKFH-UHFFFAOYSA-N
XLogP2.80
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(2S)-2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-4-methylbenzoic acid
CID 25472194
4-(4-methylsulfonylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 42942238
4-propan-2-ylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 62999290
dimethyl 2-[[(2R)-2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]benzene-1,4-dicarboxylate
CID 26968389
(2R)-4-(benzenesulfonyl)-6-tert-butyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92732746
4-[4-(2-methoxyethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43061482
[4-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-pyrrolidin-1-ylmethanone
CID 53280659
(2R)-4-(benzenesulfonyl)-N-phenyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080026
4-(dimethylsulfamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 43210831
(2S)-4-(benzenesulfonyl)-N-(2-chlorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080050
4-(difluoromethylsulfonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 43200293
4-(4-ethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 155944113

Frequently Asked Questions

What is the IUPAC name of 4-(2-phenylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-(2-phenylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 42946362) is 4-(2-phenylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-(2-phenylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-(2-phenylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is NC(=O)C1CN(S(=O)(=O)c2ccccc2-c2ccccc2)c2ccccc2O1.
What is the InChIKey of 4-(2-phenylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is PZHFFPIOQBDKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4S/c22-21(24)19-14-23(17-11-5-6-12-18(17)27-19)28(25,26)20-13-7-4-10-16(20)15-8-2-1-3-9-15/h1-13,19H,14H2,(H2,22,24).
What are the key properties of 4-(2-phenylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-(2-phenylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 394.45 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 42946362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).