4-(benzenesulfonyl)-6-chloro-N-(2,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C23H21ClN2O6S — CID 53096595

IUPAC4-(benzenesulfonyl)-6-chloro-N-(2,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOc1ccc(OC)c(NC(=O)C2CN(S(=O)(=O)c3ccccc3)c3cc(Cl)ccc3O2)c1
InChIInChI=1S/C23H21ClN2O6S/c1-30-16-9-11-20(31-2)18(13-16)25-23(27)22-14-26(19-12-15(24)8-10-21(19)32-22)33(28,29)17-6-4-3-5-7-17/h3-13,22H,14H2,1-2H3,(H,25,27)
InChIKeyNSHGRFDLZPLRIK-UHFFFAOYSA-N
MW488.95 g/mol
LogP3.95
Rot. Bonds6

About 4-(benzenesulfonyl)-6-chloro-N-(2,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-(benzenesulfonyl)-6-chloro-N-(2,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 53096595) has the molecular formula C23H21ClN2O6S and a molecular weight of 488.95 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-6-chloro-N-(2,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-(benzenesulfonyl)-6-chloro-N-(2,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID53096595
Molecular FormulaC23H21ClN2O6S
Molecular Weight488.95 g/mol
Exact Mass488.08
IUPAC Name4-(benzenesulfonyl)-6-chloro-N-(2,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOc1ccc(OC)c(NC(=O)C2CN(S(=O)(=O)c3ccccc3)c3cc(Cl)ccc3O2)c1
InChIInChI=1S/C23H21ClN2O6S/c1-30-16-9-11-20(31-2)18(13-16)25-23(27)22-14-26(19-12-15(24)8-10-21(19)32-22)33(28,29)17-6-4-3-5-7-17/h3-13,22H,14H2,1-2H3,(H,25,27)
InChIKeyNSHGRFDLZPLRIK-UHFFFAOYSA-N
XLogP3.95
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.95
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-4-(benzenesulfonyl)-N-(2,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080072
4-(benzenesulfonyl)-6-chloro-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133162938
(2R)-6-chloro-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125053706
(2R)-6-chloro-N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 99943706
4-(benzenesulfonyl)-6-tert-butyl-N-(2-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096544
6-chloro-4-(4-methoxyphenyl)sulfonyl-N-(2,4,4-trimethylpentan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133234527
(2S)-6-chloro-4-(4-methoxyphenyl)sulfonyl-N-(2-methyl-1-phenylpropan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100646370
(2S)-6-chloro-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100659668
6-chloro-4-(4-methoxyphenyl)sulfonyl-N-(3-methylbutan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133250051
6-chloro-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43905465
(2S)-4-(benzenesulfonyl)-6-chloro-N-(2,4,6-trimethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080377
(2R)-4-(benzenesulfonyl)-6-chloro-N-cyclopentyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080309

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-6-chloro-N-(2,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-(benzenesulfonyl)-6-chloro-N-(2,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 53096595) is 4-(benzenesulfonyl)-6-chloro-N-(2,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-(benzenesulfonyl)-6-chloro-N-(2,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-(benzenesulfonyl)-6-chloro-N-(2,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1ccc(OC)c(NC(=O)C2CN(S(=O)(=O)c3ccccc3)c3cc(Cl)ccc3O2)c1.
What is the InChIKey of 4-(benzenesulfonyl)-6-chloro-N-(2,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is NSHGRFDLZPLRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O6S/c1-30-16-9-11-20(31-2)18(13-16)25-23(27)22-14-26(19-12-15(24)8-10-21(19)32-22)33(28,29)17-6-4-3-5-7-17/h3-13,22H,14H2,1-2H3,(H,25,27).
What are the key properties of 4-(benzenesulfonyl)-6-chloro-N-(2,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-(benzenesulfonyl)-6-chloro-N-(2,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 488.95 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-6-chloro-N-(2,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 53096595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).