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

C18H20N2O5S — CID 22519367

IUPAC4-acetyl-N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
SMILESCOc1ccc(CNS(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCO3)cc1
InChIInChI=1S/C18H20N2O5S/c1-13(21)20-9-10-25-18-8-7-16(11-17(18)20)26(22,23)19-12-14-3-5-15(24-2)6-4-14/h3-8,11,19H,9-10,12H2,1-2H3
InChIKeyBRRHRMILZYPREK-UHFFFAOYSA-N
MW376.43 g/mol
LogP1.92
Rot. Bonds5

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

4-acetyl-N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-sulfonamide (PubChem CID 22519367) has the molecular formula C18H20N2O5S and a molecular weight of 376.43 g/mol. Its IUPAC name is 4-acetyl-N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-sulfonamide.

Molecular Properties

Compound Name4-acetyl-N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
PubChem CID22519367
Molecular FormulaC18H20N2O5S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC Name4-acetyl-N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
SMILESCOc1ccc(CNS(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCO3)cc1
InChIInChI=1S/C18H20N2O5S/c1-13(21)20-9-10-25-18-8-7-16(11-17(18)20)26(22,23)19-12-14-3-5-15(24-2)6-4-14/h3-8,11,19H,9-10,12H2,1-2H3
InChIKeyBRRHRMILZYPREK-UHFFFAOYSA-N
XLogP1.92
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-acetyl-N-(3,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 22519354
N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 811934
4-acetyl-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 22519424
4-acetyl-N-(4-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 110650367
N-[(6-methoxynaphthalen-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 46696307
4-acetyl-2,3-dihydro-1,4-benzoxazine-6-sulfonyl chloride
CID 25219434
4-[[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]methyl]-N-propylcyclohexane-1-carboxamide
CID 20902855
1-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 20900923
4-[[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]methyl]-N-[(1R,2S)-2-methylcyclohexyl]cyclohexane-1-carboxamide
CID 92688112
4-acetyl-N-(4-propan-2-ylphenyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 22519416
N-[3-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]phenyl]acetamide
CID 110650548
4-acetyl-N-(2-ethyl-6-methylphenyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 22519411

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-sulfonamide?
The IUPAC name of 4-acetyl-N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-sulfonamide (CID 22519367) is 4-acetyl-N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-sulfonamide.
What is the SMILES notation for 4-acetyl-N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-sulfonamide?
The canonical SMILES for 4-acetyl-N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-sulfonamide is COc1ccc(CNS(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCO3)cc1.
What is the InChIKey of 4-acetyl-N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-sulfonamide?
The InChIKey is BRRHRMILZYPREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S/c1-13(21)20-9-10-25-18-8-7-16(11-17(18)20)26(22,23)19-12-14-3-5-15(24-2)6-4-14/h3-8,11,19H,9-10,12H2,1-2H3.
What are the key properties of 4-acetyl-N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-sulfonamide?
4-acetyl-N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-sulfonamide has a molecular weight of 376.43 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-sulfonamide is sourced from PubChem (CID 22519367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).