4-acetyl-N-(3-fluoro-4-methylphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide

C18H19FN2O4S — CID 20902839

IUPAC4-acetyl-N-(3-fluoro-4-methylphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
SMILESCC(=O)N1CC(C)Oc2ccc(S(=O)(=O)Nc3ccc(C)c(F)c3)cc21
InChIInChI=1S/C18H19FN2O4S/c1-11-4-5-14(8-16(11)19)20-26(23,24)15-6-7-18-17(9-15)21(13(3)22)10-12(2)25-18/h4-9,12,20H,10H2,1-3H3
InChIKeyNISKNJWKZSMQBE-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.07
Rot. Bonds3

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

4-acetyl-N-(3-fluoro-4-methylphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide (PubChem CID 20902839) has the molecular formula C18H19FN2O4S and a molecular weight of 378.43 g/mol. Its IUPAC name is 4-acetyl-N-(3-fluoro-4-methylphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide.

Molecular Properties

Compound Name4-acetyl-N-(3-fluoro-4-methylphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
PubChem CID20902839
Molecular FormulaC18H19FN2O4S
Molecular Weight378.43 g/mol
Exact Mass378.10
IUPAC Name4-acetyl-N-(3-fluoro-4-methylphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
SMILESCC(=O)N1CC(C)Oc2ccc(S(=O)(=O)Nc3ccc(C)c(F)c3)cc21
InChIInChI=1S/C18H19FN2O4S/c1-11-4-5-14(8-16(11)19)20-26(23,24)15-6-7-18-17(9-15)21(13(3)22)10-12(2)25-18/h4-9,12,20H,10H2,1-3H3
InChIKeyNISKNJWKZSMQBE-UHFFFAOYSA-N
XLogP3.07
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-(3-fluoro-4-methylphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide?
The IUPAC name of 4-acetyl-N-(3-fluoro-4-methylphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide (CID 20902839) is 4-acetyl-N-(3-fluoro-4-methylphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide.
What is the SMILES notation for 4-acetyl-N-(3-fluoro-4-methylphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide?
The canonical SMILES for 4-acetyl-N-(3-fluoro-4-methylphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide is CC(=O)N1CC(C)Oc2ccc(S(=O)(=O)Nc3ccc(C)c(F)c3)cc21.
What is the InChIKey of 4-acetyl-N-(3-fluoro-4-methylphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide?
The InChIKey is NISKNJWKZSMQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O4S/c1-11-4-5-14(8-16(11)19)20-26(23,24)15-6-7-18-17(9-15)21(13(3)22)10-12(2)25-18/h4-9,12,20H,10H2,1-3H3.
What are the key properties of 4-acetyl-N-(3-fluoro-4-methylphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide?
4-acetyl-N-(3-fluoro-4-methylphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide has a molecular weight of 378.43 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-(3-fluoro-4-methylphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide is sourced from PubChem (CID 20902839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).