4-acetyl-N-(4-acetylphenyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide

C18H18N2O5S — CID 22519322

IUPAC4-acetyl-N-(4-acetylphenyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
SMILESCC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCO3)cc1
InChIInChI=1S/C18H18N2O5S/c1-12(21)14-3-5-15(6-4-14)19-26(23,24)16-7-8-18-17(11-16)20(13(2)22)9-10-25-18/h3-8,11,19H,9-10H2,1-2H3
InChIKeyDNFZDKVQBHTSNW-UHFFFAOYSA-N
MW374.42 g/mol
LogP2.44
Rot. Bonds4

About 4-acetyl-N-(4-acetylphenyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide

4-acetyl-N-(4-acetylphenyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide (PubChem CID 22519322) has the molecular formula C18H18N2O5S and a molecular weight of 374.42 g/mol. Its IUPAC name is 4-acetyl-N-(4-acetylphenyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide.

Molecular Properties

Compound Name4-acetyl-N-(4-acetylphenyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
PubChem CID22519322
Molecular FormulaC18H18N2O5S
Molecular Weight374.42 g/mol
Exact Mass374.09
IUPAC Name4-acetyl-N-(4-acetylphenyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
SMILESCC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCO3)cc1
InChIInChI=1S/C18H18N2O5S/c1-12(21)14-3-5-15(6-4-14)19-26(23,24)16-7-8-18-17(11-16)20(13(2)22)9-10-25-18/h3-8,11,19H,9-10H2,1-2H3
InChIKeyDNFZDKVQBHTSNW-UHFFFAOYSA-N
XLogP2.44
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-(4-acetylphenyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide?
The IUPAC name of 4-acetyl-N-(4-acetylphenyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide (CID 22519322) is 4-acetyl-N-(4-acetylphenyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide.
What is the SMILES notation for 4-acetyl-N-(4-acetylphenyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide?
The canonical SMILES for 4-acetyl-N-(4-acetylphenyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide is CC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCO3)cc1.
What is the InChIKey of 4-acetyl-N-(4-acetylphenyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide?
The InChIKey is DNFZDKVQBHTSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5S/c1-12(21)14-3-5-15(6-4-14)19-26(23,24)16-7-8-18-17(11-16)20(13(2)22)9-10-25-18/h3-8,11,19H,9-10H2,1-2H3.
What are the key properties of 4-acetyl-N-(4-acetylphenyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide?
4-acetyl-N-(4-acetylphenyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide has a molecular weight of 374.42 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-(4-acetylphenyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide is sourced from PubChem (CID 22519322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).