7-methyl-3-oxo-N-[2-(2-propylphenoxy)ethyl]-4H-1,4-benzoxazine-6-sulfonamide

C20H24N2O5S — CID 5295638

IUPAC7-methyl-3-oxo-N-[2-(2-propylphenoxy)ethyl]-4H-1,4-benzoxazine-6-sulfonamide
SMILESCCCc1ccccc1OCCNS(=O)(=O)c1cc2c(cc1C)OCC(=O)N2
InChIInChI=1S/C20H24N2O5S/c1-3-6-15-7-4-5-8-17(15)26-10-9-21-28(24,25)19-12-16-18(11-14(19)2)27-13-20(23)22-16/h4-5,7-8,11-12,21H,3,6,9-10,13H2,1-2H3,(H,22,23)
InChIKeyCRZZHAIFFGIWBP-UHFFFAOYSA-N
MW404.49 g/mol
LogP2.64
Rot. Bonds8

About 7-methyl-3-oxo-N-[2-(2-propylphenoxy)ethyl]-4H-1,4-benzoxazine-6-sulfonamide

7-methyl-3-oxo-N-[2-(2-propylphenoxy)ethyl]-4H-1,4-benzoxazine-6-sulfonamide (PubChem CID 5295638) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is 7-methyl-3-oxo-N-[2-(2-propylphenoxy)ethyl]-4H-1,4-benzoxazine-6-sulfonamide.

Molecular Properties

Compound Name7-methyl-3-oxo-N-[2-(2-propylphenoxy)ethyl]-4H-1,4-benzoxazine-6-sulfonamide
PubChem CID5295638
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Name7-methyl-3-oxo-N-[2-(2-propylphenoxy)ethyl]-4H-1,4-benzoxazine-6-sulfonamide
SMILESCCCc1ccccc1OCCNS(=O)(=O)c1cc2c(cc1C)OCC(=O)N2
InChIInChI=1S/C20H24N2O5S/c1-3-6-15-7-4-5-8-17(15)26-10-9-21-28(24,25)19-12-16-18(11-14(19)2)27-13-20(23)22-16/h4-5,7-8,11-12,21H,3,6,9-10,13H2,1-2H3,(H,22,23)
InChIKeyCRZZHAIFFGIWBP-UHFFFAOYSA-N
XLogP2.64
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide
CID 4916033
3-oxo-N-(2-phenylethyl)-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide
CID 4916035
N,7-dimethyl-3-oxo-N-phenyl-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide
CID 5295635
6-(1-Piperidinylsulfonyl)-2H-1,4-benzoxazin-3(4H)-one
CID 4172058
2-[6-(Azepane-1-sulfonyl)-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-YL]-N-benzyl-N-(propan-2-YL)acetamide
CID 16019762
N-{2-[4-(Methylsulfanyl)phenyl]ethyl}-2-[3-oxo-6-(pyrrolidine-1-sulfonyl)-3,4-dihydro-2H-1,4-benzoxazin-4-YL]acetamide
CID 16008205
3-oxo-N-((1r,4r)-4-(2-(4-(3-(trifluoromethyl)phenoxy)piperidin-1-yl)ethyl)cyclohexyl)-3,4-dihydro-2H-benzo[b][1,4]oxazine-6-sulfonamide
CID 44435098
N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-2-(4-methylphenoxy)acetamide
CID 3647605
N,2,2-trimethyl-N-[4-[2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethoxy]phenyl]propanamide
CID 4047705
(E)-3-(4-methoxyphenyl)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 6160149
2-(2-benzylphenoxy)-N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 16313859
N-(4-methylphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 16615773

Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-oxo-N-[2-(2-propylphenoxy)ethyl]-4H-1,4-benzoxazine-6-sulfonamide?
The IUPAC name of 7-methyl-3-oxo-N-[2-(2-propylphenoxy)ethyl]-4H-1,4-benzoxazine-6-sulfonamide (CID 5295638) is 7-methyl-3-oxo-N-[2-(2-propylphenoxy)ethyl]-4H-1,4-benzoxazine-6-sulfonamide.
What is the SMILES notation for 7-methyl-3-oxo-N-[2-(2-propylphenoxy)ethyl]-4H-1,4-benzoxazine-6-sulfonamide?
The canonical SMILES for 7-methyl-3-oxo-N-[2-(2-propylphenoxy)ethyl]-4H-1,4-benzoxazine-6-sulfonamide is CCCc1ccccc1OCCNS(=O)(=O)c1cc2c(cc1C)OCC(=O)N2.
What is the InChIKey of 7-methyl-3-oxo-N-[2-(2-propylphenoxy)ethyl]-4H-1,4-benzoxazine-6-sulfonamide?
The InChIKey is CRZZHAIFFGIWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-3-6-15-7-4-5-8-17(15)26-10-9-21-28(24,25)19-12-16-18(11-14(19)2)27-13-20(23)22-16/h4-5,7-8,11-12,21H,3,6,9-10,13H2,1-2H3,(H,22,23).
What are the key properties of 7-methyl-3-oxo-N-[2-(2-propylphenoxy)ethyl]-4H-1,4-benzoxazine-6-sulfonamide?
7-methyl-3-oxo-N-[2-(2-propylphenoxy)ethyl]-4H-1,4-benzoxazine-6-sulfonamide has a molecular weight of 404.49 g/mol, XLogP of 2.64, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-oxo-N-[2-(2-propylphenoxy)ethyl]-4H-1,4-benzoxazine-6-sulfonamide is sourced from PubChem (CID 5295638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).