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

C24H22N2O5S — CID 53096516

IUPAC4-(benzenesulfonyl)-N-(3-prop-2-enoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESC=CCOc1cccc(NC(=O)C2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)c1
InChIInChI=1S/C24H22N2O5S/c1-2-15-30-19-10-8-9-18(16-19)25-24(27)23-17-26(21-13-6-7-14-22(21)31-23)32(28,29)20-11-4-3-5-12-20/h2-14,16,23H,1,15,17H2,(H,25,27)
InChIKeyWFBCMLPULSONIQ-UHFFFAOYSA-N
MW450.52 g/mol
LogP3.85
Rot. Bonds7

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

4-(benzenesulfonyl)-N-(3-prop-2-enoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 53096516) has the molecular formula C24H22N2O5S and a molecular weight of 450.52 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-N-(3-prop-2-enoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-(benzenesulfonyl)-N-(3-prop-2-enoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID53096516
Molecular FormulaC24H22N2O5S
Molecular Weight450.52 g/mol
Exact Mass450.12
IUPAC Name4-(benzenesulfonyl)-N-(3-prop-2-enoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESC=CCOc1cccc(NC(=O)C2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)c1
InChIInChI=1S/C24H22N2O5S/c1-2-15-30-19-10-8-9-18(16-19)25-24(27)23-17-26(21-13-6-7-14-22(21)31-23)32(28,29)20-11-4-3-5-12-20/h2-14,16,23H,1,15,17H2,(H,25,27)
InChIKeyWFBCMLPULSONIQ-UHFFFAOYSA-N
XLogP3.85
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R)-4-(benzenesulfonyl)-N-phenyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080026
(2R)-N-(3-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41178486
(2R)-6-methyl-4-(4-methylphenyl)sulfonyl-N-(4-prop-2-enoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080521
(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-(3-chloro-4-methylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096495
4-(benzenesulfonyl)-N-(2,6-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096510
4-(benzenesulfonyl)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096508
N-(3-methoxyphenyl)-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096638
4-(benzenesulfonyl)-N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096501
7-methyl-4-(4-methylphenyl)sulfonyl-N-(3-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096746
(2R)-4-(benzenesulfonyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100541095

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-N-(3-prop-2-enoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-(benzenesulfonyl)-N-(3-prop-2-enoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 53096516) is 4-(benzenesulfonyl)-N-(3-prop-2-enoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-(benzenesulfonyl)-N-(3-prop-2-enoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-(benzenesulfonyl)-N-(3-prop-2-enoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is C=CCOc1cccc(NC(=O)C2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)c1.
What is the InChIKey of 4-(benzenesulfonyl)-N-(3-prop-2-enoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is WFBCMLPULSONIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O5S/c1-2-15-30-19-10-8-9-18(16-19)25-24(27)23-17-26(21-13-6-7-14-22(21)31-23)32(28,29)20-11-4-3-5-12-20/h2-14,16,23H,1,15,17H2,(H,25,27).
What are the key properties of 4-(benzenesulfonyl)-N-(3-prop-2-enoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-(benzenesulfonyl)-N-(3-prop-2-enoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 450.52 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-N-(3-prop-2-enoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 53096516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).