N-(3-methoxyphenyl)-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C24H24N2O5S — CID 53096638

IUPACN-(3-methoxyphenyl)-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOc1cccc(NC(=O)C2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(C)ccc3O2)c1
InChIInChI=1S/C24H24N2O5S/c1-16-7-10-20(11-8-16)32(28,29)26-15-23(31-22-12-9-17(2)13-21(22)26)24(27)25-18-5-4-6-19(14-18)30-3/h4-14,23H,15H2,1-3H3,(H,25,27)
InChIKeyYEQCQRQHPCPANP-UHFFFAOYSA-N
MW452.53 g/mol
LogP3.91
Rot. Bonds5

About N-(3-methoxyphenyl)-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

N-(3-methoxyphenyl)-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 53096638) has the molecular formula C24H24N2O5S and a molecular weight of 452.53 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID53096638
Molecular FormulaC24H24N2O5S
Molecular Weight452.53 g/mol
Exact Mass452.14
IUPAC NameN-(3-methoxyphenyl)-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOc1cccc(NC(=O)C2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(C)ccc3O2)c1
InChIInChI=1S/C24H24N2O5S/c1-16-7-10-20(11-8-16)32(28,29)26-15-23(31-22-12-9-17(2)13-21(22)26)24(27)25-18-5-4-6-19(14-18)30-3/h4-14,23H,15H2,1-3H3,(H,25,27)
InChIKeyYEQCQRQHPCPANP-UHFFFAOYSA-N
XLogP3.91
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-(3-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41178486
(2S)-6-methyl-N-(3-methylphenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080412
methyl 3-[[(2R)-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate
CID 95080523
7-methyl-4-(4-methylphenyl)sulfonyl-N-(3-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096746
N-(2,6-dimethylphenyl)-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096630
4-(4-methoxyphenyl)sulfonyl-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133187315
(2S)-4-(4-methoxyphenyl)sulfonyl-6-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100593093
(2R)-6-methyl-4-(4-methylphenyl)sulfonyl-N-(4-prop-2-enoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080521
(2R)-4-(4-methoxyphenyl)sulfonyl-6-methyl-N-[(2S)-3-methylbutan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125075081
4-(4-methoxyphenyl)sulfonyl-6-methyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133203681
(2S)-6-chloro-N-(3-fluorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080758
methyl 2-methyl-3-[[(2R)-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate
CID 95080506

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-(3-methoxyphenyl)-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 53096638) is N-(3-methoxyphenyl)-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-(3-methoxyphenyl)-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-(3-methoxyphenyl)-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1cccc(NC(=O)C2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(C)ccc3O2)c1.
What is the InChIKey of N-(3-methoxyphenyl)-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is YEQCQRQHPCPANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O5S/c1-16-7-10-20(11-8-16)32(28,29)26-15-23(31-22-12-9-17(2)13-21(22)26)24(27)25-18-5-4-6-19(14-18)30-3/h4-14,23H,15H2,1-3H3,(H,25,27).
What are the key properties of N-(3-methoxyphenyl)-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
N-(3-methoxyphenyl)-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 452.53 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 53096638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).