N-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C24H22N2O7S — CID 53096911

IUPACN-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CC(C(=O)Nc3ccc4c(c3)OCO4)Oc3cc(C)ccc32)cc1
InChIInChI=1S/C24H22N2O7S/c1-15-3-9-19-21(11-15)33-23(24(27)25-16-4-10-20-22(12-16)32-14-31-20)13-26(19)34(28,29)18-7-5-17(30-2)6-8-18/h3-12,23H,13-14H2,1-2H3,(H,25,27)
InChIKeyUFYMQHXMHVPUED-UHFFFAOYSA-N
MW482.51 g/mol
LogP3.33
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

N-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 53096911) has the molecular formula C24H22N2O7S and a molecular weight of 482.51 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID53096911
Molecular FormulaC24H22N2O7S
Molecular Weight482.51 g/mol
Exact Mass482.11
IUPAC NameN-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CC(C(=O)Nc3ccc4c(c3)OCO4)Oc3cc(C)ccc32)cc1
InChIInChI=1S/C24H22N2O7S/c1-15-3-9-19-21(11-15)33-23(24(27)25-16-4-10-20-22(12-16)32-14-31-20)13-26(19)34(28,29)18-7-5-17(30-2)6-8-18/h3-12,23H,13-14H2,1-2H3,(H,25,27)
InChIKeyUFYMQHXMHVPUED-UHFFFAOYSA-N
XLogP3.33
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.51
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-N-(4-chlorophenyl)-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080958
N-(2,5-dimethylphenyl)-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096884
(2R)-N-cyclopentyl-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080924
(2R)-N-(1,3-benzodioxol-5-yl)-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080751
(2R)-N-(2-ethyl-6-methylphenyl)-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95081020
(2R)-N-(3-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41178486
N-(3-methoxyphenyl)-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096638
(2R)-4-(benzenesulfonyl)-N-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080058
(2R)-4-(4-methoxyphenyl)sulfonyl-7-methyl-N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080930
(2S)-4-(4-methoxyphenyl)sulfonyl-7-methyl-N-[(2-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080985
(2R)-4-(4-methoxyphenyl)sulfonyl-7-methyl-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125078035
7-methyl-4-(4-methylphenyl)sulfonyl-N-(3-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096746

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 53096911) is N-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1ccc(S(=O)(=O)N2CC(C(=O)Nc3ccc4c(c3)OCO4)Oc3cc(C)ccc32)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is UFYMQHXMHVPUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O7S/c1-15-3-9-19-21(11-15)33-23(24(27)25-16-4-10-20-22(12-16)32-14-31-20)13-26(19)34(28,29)18-7-5-17(30-2)6-8-18/h3-12,23H,13-14H2,1-2H3,(H,25,27).
What are the key properties of N-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
N-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 482.51 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 53096911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).