4-acetyl-6-chloro-N-(3-methylsulfanylphenyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide

C17H17ClN2O4S2 — CID 22550910

IUPAC4-acetyl-6-chloro-N-(3-methylsulfanylphenyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
SMILESCSc1cccc(NS(=O)(=O)c2cc3c(cc2Cl)N(C(C)=O)CCO3)c1
InChIInChI=1S/C17H17ClN2O4S2/c1-11(21)20-6-7-24-16-10-17(14(18)9-15(16)20)26(22,23)19-12-4-3-5-13(8-12)25-2/h3-5,8-10,19H,6-7H2,1-2H3
InChIKeyGTINMPVIJXZZRM-UHFFFAOYSA-N
MW412.92 g/mol
LogP3.61
Rot. Bonds4

About 4-acetyl-6-chloro-N-(3-methylsulfanylphenyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide

4-acetyl-6-chloro-N-(3-methylsulfanylphenyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide (PubChem CID 22550910) has the molecular formula C17H17ClN2O4S2 and a molecular weight of 412.92 g/mol. Its IUPAC name is 4-acetyl-6-chloro-N-(3-methylsulfanylphenyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide.

Molecular Properties

Compound Name4-acetyl-6-chloro-N-(3-methylsulfanylphenyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
PubChem CID22550910
Molecular FormulaC17H17ClN2O4S2
Molecular Weight412.92 g/mol
Exact Mass412.03
IUPAC Name4-acetyl-6-chloro-N-(3-methylsulfanylphenyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
SMILESCSc1cccc(NS(=O)(=O)c2cc3c(cc2Cl)N(C(C)=O)CCO3)c1
InChIInChI=1S/C17H17ClN2O4S2/c1-11(21)20-6-7-24-16-10-17(14(18)9-15(16)20)26(22,23)19-12-4-3-5-13(8-12)25-2/h3-5,8-10,19H,6-7H2,1-2H3
InChIKeyGTINMPVIJXZZRM-UHFFFAOYSA-N
XLogP3.61
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-acetyl-6-chloro-N-(3-methylsulfanylphenyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide with MolForge

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Launch Full Analysis

Related Compounds

ethyl 3-[(4-acetyl-6-chloro-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]benzoate
CID 22550884
4-acetyl-6-chloro-N-cyclooctyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 22550876
1-(6-chloro-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 22550896
4-acetyl-6-chloro-N-(2-methoxyethyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 22550909
4-acetyl-N-(4-bromo-3-methylphenyl)-6-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 22550733
N-[3-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]phenyl]acetamide
CID 110650548
4-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 22550895
4-acetyl-N-[3-(5-fluoro-1H-indol-2-yl)phenyl]-6-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 46375056
1-acetyl-5-bromo-N-(3-methylsulfanylphenyl)-2,3-dihydroindole-7-sulfonamide
CID 3419542
N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-4-fluorobenzenesulfonamide
CID 110639956
N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)methanesulfonamide
CID 110412787
4-acetyl-6-chloro-N-cyclohexyl-N-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 22550903

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-6-chloro-N-(3-methylsulfanylphenyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The IUPAC name of 4-acetyl-6-chloro-N-(3-methylsulfanylphenyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide (CID 22550910) is 4-acetyl-6-chloro-N-(3-methylsulfanylphenyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide.
What is the SMILES notation for 4-acetyl-6-chloro-N-(3-methylsulfanylphenyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The canonical SMILES for 4-acetyl-6-chloro-N-(3-methylsulfanylphenyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide is CSc1cccc(NS(=O)(=O)c2cc3c(cc2Cl)N(C(C)=O)CCO3)c1.
What is the InChIKey of 4-acetyl-6-chloro-N-(3-methylsulfanylphenyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The InChIKey is GTINMPVIJXZZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O4S2/c1-11(21)20-6-7-24-16-10-17(14(18)9-15(16)20)26(22,23)19-12-4-3-5-13(8-12)25-2/h3-5,8-10,19H,6-7H2,1-2H3.
What are the key properties of 4-acetyl-6-chloro-N-(3-methylsulfanylphenyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
4-acetyl-6-chloro-N-(3-methylsulfanylphenyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide has a molecular weight of 412.92 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-6-chloro-N-(3-methylsulfanylphenyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide is sourced from PubChem (CID 22550910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).