4-methyl-N-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-sulfonamide

C17H20N2O3S — CID 22518914

IUPAC4-methyl-N-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
SMILESCc1ccc(CNS(=O)(=O)c2ccc3c(c2)N(C)CCO3)cc1
InChIInChI=1S/C17H20N2O3S/c1-13-3-5-14(6-4-13)12-18-23(20,21)15-7-8-17-16(11-15)19(2)9-10-22-17/h3-8,11,18H,9-10,12H2,1-2H3
InChIKeyDYQPFODOIIXEME-UHFFFAOYSA-N
MW332.43 g/mol
LogP2.30
Rot. Bonds4

About 4-methyl-N-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-sulfonamide

4-methyl-N-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-sulfonamide (PubChem CID 22518914) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is 4-methyl-N-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-sulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
PubChem CID22518914
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Name4-methyl-N-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
SMILESCc1ccc(CNS(=O)(=O)c2ccc3c(c2)N(C)CCO3)cc1
InChIInChI=1S/C17H20N2O3S/c1-13-3-5-14(6-4-13)12-18-23(20,21)15-7-8-17-16(11-15)19(2)9-10-22-17/h3-8,11,18H,9-10,12H2,1-2H3
InChIKeyDYQPFODOIIXEME-UHFFFAOYSA-N
XLogP2.30
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-sulfonamide?
The IUPAC name of 4-methyl-N-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-sulfonamide (CID 22518914) is 4-methyl-N-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-sulfonamide.
What is the SMILES notation for 4-methyl-N-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-sulfonamide?
The canonical SMILES for 4-methyl-N-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-sulfonamide is Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)N(C)CCO3)cc1.
What is the InChIKey of 4-methyl-N-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-sulfonamide?
The InChIKey is DYQPFODOIIXEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-13-3-5-14(6-4-13)12-18-23(20,21)15-7-8-17-16(11-15)19(2)9-10-22-17/h3-8,11,18H,9-10,12H2,1-2H3.
What are the key properties of 4-methyl-N-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-sulfonamide?
4-methyl-N-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-sulfonamide has a molecular weight of 332.43 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-sulfonamide is sourced from PubChem (CID 22518914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).