N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C25H24N2O6S — CID 133250502

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CC(C(=O)NCC3COc4ccccc4O3)Oc3ccccc32)cc1
InChIInChI=1S/C25H24N2O6S/c1-17-10-12-19(13-11-17)34(29,30)27-15-24(33-21-7-3-2-6-20(21)27)25(28)26-14-18-16-31-22-8-4-5-9-23(22)32-18/h2-13,18,24H,14-16H2,1H3,(H,26,28)
InChIKeyBAMMIWQOORMMBZ-UHFFFAOYSA-N
MW480.54 g/mol
LogP2.91
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133250502) has the molecular formula C25H24N2O6S and a molecular weight of 480.54 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID133250502
Molecular FormulaC25H24N2O6S
Molecular Weight480.54 g/mol
Exact Mass480.14
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CC(C(=O)NCC3COc4ccccc4O3)Oc3ccccc32)cc1
InChIInChI=1S/C25H24N2O6S/c1-17-10-12-19(13-11-17)34(29,30)27-15-24(33-21-7-3-2-6-20(21)27)25(28)26-14-18-16-31-22-8-4-5-9-23(22)32-18/h2-13,18,24H,14-16H2,1H3,(H,26,28)
InChIKeyBAMMIWQOORMMBZ-UHFFFAOYSA-N
XLogP2.91
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133250686
(2R)-4-(benzenesulfonyl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125076254
(2R)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125073038
(2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125073032
(2R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125076327
(2R)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-7-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125072559
N-(cyclohexylmethyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133229208
(2R)-N-(2,4-dimethylphenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41178473
(2S)-N-(2,4-dimethylphenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41178474
(2S)-4-(4-methoxyphenyl)sulfonyl-N-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080869
(2R)-6-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125076679
(2R)-N-(2,5-dimethylphenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41178476

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133250502) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1ccc(S(=O)(=O)N2CC(C(=O)NCC3COc4ccccc4O3)Oc3ccccc32)cc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is BAMMIWQOORMMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O6S/c1-17-10-12-19(13-11-17)34(29,30)27-15-24(33-21-7-3-2-6-20(21)27)25(28)26-14-18-16-31-22-8-4-5-9-23(22)32-18/h2-13,18,24H,14-16H2,1H3,(H,26,28).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 480.54 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133250502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).