4,6-dimethyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide

C17H20N2O3S — CID 22550857

IUPAC4,6-dimethyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
SMILESCc1cccc(NS(=O)(=O)c2cc3c(cc2C)N(C)CCO3)c1
InChIInChI=1S/C17H20N2O3S/c1-12-5-4-6-14(9-12)18-23(20,21)17-11-16-15(10-13(17)2)19(3)7-8-22-16/h4-6,9-11,18H,7-8H2,1-3H3
InChIKeyFIRUZNGGHGRZPX-UHFFFAOYSA-N
MW332.43 g/mol
LogP2.93
Rot. Bonds3

About 4,6-dimethyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide

4,6-dimethyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide (PubChem CID 22550857) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is 4,6-dimethyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide.

Molecular Properties

Compound Name4,6-dimethyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
PubChem CID22550857
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Name4,6-dimethyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
SMILESCc1cccc(NS(=O)(=O)c2cc3c(cc2C)N(C)CCO3)c1
InChIInChI=1S/C17H20N2O3S/c1-12-5-4-6-14(9-12)18-23(20,21)17-11-16-15(10-13(17)2)19(3)7-8-22-16/h4-6,9-11,18H,7-8H2,1-3H3
InChIKeyFIRUZNGGHGRZPX-UHFFFAOYSA-N
XLogP2.93
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The IUPAC name of 4,6-dimethyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide (CID 22550857) is 4,6-dimethyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide.
What is the SMILES notation for 4,6-dimethyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The canonical SMILES for 4,6-dimethyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide is Cc1cccc(NS(=O)(=O)c2cc3c(cc2C)N(C)CCO3)c1.
What is the InChIKey of 4,6-dimethyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The InChIKey is FIRUZNGGHGRZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-12-5-4-6-14(9-12)18-23(20,21)17-11-16-15(10-13(17)2)19(3)7-8-22-16/h4-6,9-11,18H,7-8H2,1-3H3.
What are the key properties of 4,6-dimethyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
4,6-dimethyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide has a molecular weight of 332.43 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide is sourced from PubChem (CID 22550857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).