N-(4-methoxy-2-methylphenyl)-5-methyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide

C21H19N3O5S — CID 53173602

IUPACN-(4-methoxy-2-methylphenyl)-5-methyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc3c(c2)C(=O)N(C)c2ncccc2O3)c(C)c1
InChIInChI=1S/C21H19N3O5S/c1-13-11-14(28-3)6-8-17(13)23-30(26,27)15-7-9-18-16(12-15)21(25)24(2)20-19(29-18)5-4-10-22-20/h4-12,23H,1-3H3
InChIKeyWIPGFSTYTRLMLF-UHFFFAOYSA-N
MW425.47 g/mol
LogP3.58
Rot. Bonds4

About N-(4-methoxy-2-methylphenyl)-5-methyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide

N-(4-methoxy-2-methylphenyl)-5-methyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide (PubChem CID 53173602) has the molecular formula C21H19N3O5S and a molecular weight of 425.47 g/mol. Its IUPAC name is N-(4-methoxy-2-methylphenyl)-5-methyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide.

Molecular Properties

Compound NameN-(4-methoxy-2-methylphenyl)-5-methyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide
PubChem CID53173602
Molecular FormulaC21H19N3O5S
Molecular Weight425.47 g/mol
Exact Mass425.10
IUPAC NameN-(4-methoxy-2-methylphenyl)-5-methyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc3c(c2)C(=O)N(C)c2ncccc2O3)c(C)c1
InChIInChI=1S/C21H19N3O5S/c1-13-11-14(28-3)6-8-17(13)23-30(26,27)15-7-9-18-16(12-15)21(25)24(2)20-19(29-18)5-4-10-22-20/h4-12,23H,1-3H3
InChIKeyWIPGFSTYTRLMLF-UHFFFAOYSA-N
XLogP3.58
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-2-methylphenyl)-5-methyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide?
The IUPAC name of N-(4-methoxy-2-methylphenyl)-5-methyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide (CID 53173602) is N-(4-methoxy-2-methylphenyl)-5-methyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide.
What is the SMILES notation for N-(4-methoxy-2-methylphenyl)-5-methyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide?
The canonical SMILES for N-(4-methoxy-2-methylphenyl)-5-methyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide is COc1ccc(NS(=O)(=O)c2ccc3c(c2)C(=O)N(C)c2ncccc2O3)c(C)c1.
What is the InChIKey of N-(4-methoxy-2-methylphenyl)-5-methyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide?
The InChIKey is WIPGFSTYTRLMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5S/c1-13-11-14(28-3)6-8-17(13)23-30(26,27)15-7-9-18-16(12-15)21(25)24(2)20-19(29-18)5-4-10-22-20/h4-12,23H,1-3H3.
What are the key properties of N-(4-methoxy-2-methylphenyl)-5-methyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide?
N-(4-methoxy-2-methylphenyl)-5-methyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide has a molecular weight of 425.47 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-2-methylphenyl)-5-methyl-6-oxopyrido[3,2-b][1,4]benzoxazepine-8-sulfonamide is sourced from PubChem (CID 53173602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).