3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(3-phenylpropyl)propanamide

C21H24N2O5S — CID 22551267

IUPAC3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(3-phenylpropyl)propanamide
SMILESCc1cc2c(cc1S(=O)(=O)CCC(=O)NCCCc1ccccc1)OCC(=O)N2
InChIInChI=1S/C21H24N2O5S/c1-15-12-17-18(28-14-21(25)23-17)13-19(15)29(26,27)11-9-20(24)22-10-5-8-16-6-3-2-4-7-16/h2-4,6-7,12-13H,5,8-11,14H2,1H3,(H,22,24)(H,23,25)
InChIKeyXILCMQDQWYEVIS-UHFFFAOYSA-N
MW416.50 g/mol
LogP2.24
Rot. Bonds8

About 3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(3-phenylpropyl)propanamide

3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(3-phenylpropyl)propanamide (PubChem CID 22551267) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is 3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(3-phenylpropyl)propanamide.

Molecular Properties

Compound Name3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(3-phenylpropyl)propanamide
PubChem CID22551267
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(3-phenylpropyl)propanamide
SMILESCc1cc2c(cc1S(=O)(=O)CCC(=O)NCCCc1ccccc1)OCC(=O)N2
InChIInChI=1S/C21H24N2O5S/c1-15-12-17-18(28-14-21(25)23-17)13-19(15)29(26,27)11-9-20(24)22-10-5-8-16-6-3-2-4-7-16/h2-4,6-7,12-13H,5,8-11,14H2,1H3,(H,22,24)(H,23,25)
InChIKeyXILCMQDQWYEVIS-UHFFFAOYSA-N
XLogP2.24
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.24
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

3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-(2-phenylethyl)propanamide
CID 22551363
N-(2-fluorophenyl)-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanamide
CID 22551261
3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-sulfamoylphenyl)propanamide
CID 22551270
3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[2-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 22551311
(3R)-N-benzyl-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide
CID 92705958
N-(2-methylcyclohexyl)-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanamide
CID 22551293
3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]-N-(3-phenylpropyl)propanamide
CID 126459779
N-(3-methylbutyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide
CID 22551362
3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylpropyl)butanamide
CID 20909949
4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-N-(2-phenylethyl)butanamide
CID 110344950
3-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(pyridin-2-ylmethyl)propanamide
CID 22551415
3-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]propanamide
CID 92686801

Frequently Asked Questions

What is the IUPAC name of 3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(3-phenylpropyl)propanamide?
The IUPAC name of 3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(3-phenylpropyl)propanamide (CID 22551267) is 3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(3-phenylpropyl)propanamide.
What is the SMILES notation for 3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(3-phenylpropyl)propanamide?
The canonical SMILES for 3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(3-phenylpropyl)propanamide is Cc1cc2c(cc1S(=O)(=O)CCC(=O)NCCCc1ccccc1)OCC(=O)N2.
What is the InChIKey of 3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(3-phenylpropyl)propanamide?
The InChIKey is XILCMQDQWYEVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-15-12-17-18(28-14-21(25)23-17)13-19(15)29(26,27)11-9-20(24)22-10-5-8-16-6-3-2-4-7-16/h2-4,6-7,12-13H,5,8-11,14H2,1H3,(H,22,24)(H,23,25).
What are the key properties of 3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(3-phenylpropyl)propanamide?
3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(3-phenylpropyl)propanamide has a molecular weight of 416.50 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(3-phenylpropyl)propanamide is sourced from PubChem (CID 22551267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).