2,4,6-trimethyl-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzenesulfonamide

C18H22N2O3S — CID 110412650

IUPAC2,4,6-trimethyl-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)Nc2ccc3c(c2)OCCN3C)c(C)c1
InChIInChI=1S/C18H22N2O3S/c1-12-9-13(2)18(14(3)10-12)24(21,22)19-15-5-6-16-17(11-15)23-8-7-20(16)4/h5-6,9-11,19H,7-8H2,1-4H3
InChIKeyPLIVNPOIPMQGEW-UHFFFAOYSA-N
MW346.45 g/mol
LogP3.24
Rot. Bonds3

About 2,4,6-trimethyl-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzenesulfonamide

2,4,6-trimethyl-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzenesulfonamide (PubChem CID 110412650) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is 2,4,6-trimethyl-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,4,6-trimethyl-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzenesulfonamide
PubChem CID110412650
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name2,4,6-trimethyl-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)Nc2ccc3c(c2)OCCN3C)c(C)c1
InChIInChI=1S/C18H22N2O3S/c1-12-9-13(2)18(14(3)10-12)24(21,22)19-15-5-6-16-17(11-15)23-8-7-20(16)4/h5-6,9-11,19H,7-8H2,1-4H3
InChIKeyPLIVNPOIPMQGEW-UHFFFAOYSA-N
XLogP3.24
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-trimethyl-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzenesulfonamide?
The IUPAC name of 2,4,6-trimethyl-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzenesulfonamide (CID 110412650) is 2,4,6-trimethyl-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzenesulfonamide.
What is the SMILES notation for 2,4,6-trimethyl-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzenesulfonamide?
The canonical SMILES for 2,4,6-trimethyl-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzenesulfonamide is Cc1cc(C)c(S(=O)(=O)Nc2ccc3c(c2)OCCN3C)c(C)c1.
What is the InChIKey of 2,4,6-trimethyl-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzenesulfonamide?
The InChIKey is PLIVNPOIPMQGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-12-9-13(2)18(14(3)10-12)24(21,22)19-15-5-6-16-17(11-15)23-8-7-20(16)4/h5-6,9-11,19H,7-8H2,1-4H3.
What are the key properties of 2,4,6-trimethyl-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzenesulfonamide?
2,4,6-trimethyl-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzenesulfonamide has a molecular weight of 346.45 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trimethyl-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzenesulfonamide is sourced from PubChem (CID 110412650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).