N-benzyl-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-propan-2-ylpropanamide

C21H24N2O5S — CID 22551367

IUPACN-benzyl-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-propan-2-ylpropanamide
SMILESCC(C)N(Cc1ccccc1)C(=O)CCS(=O)(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C21H24N2O5S/c1-15(2)23(13-16-6-4-3-5-7-16)21(25)10-11-29(26,27)17-8-9-19-18(12-17)22-20(24)14-28-19/h3-9,12,15H,10-11,13-14H2,1-2H3,(H,22,24)
InChIKeyVGORDFOFDVRTBH-UHFFFAOYSA-N
MW416.50 g/mol
LogP2.62
Rot. Bonds7

About N-benzyl-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-propan-2-ylpropanamide

N-benzyl-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-propan-2-ylpropanamide (PubChem CID 22551367) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is N-benzyl-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-propan-2-ylpropanamide.

Molecular Properties

Compound NameN-benzyl-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-propan-2-ylpropanamide
PubChem CID22551367
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC NameN-benzyl-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-propan-2-ylpropanamide
SMILESCC(C)N(Cc1ccccc1)C(=O)CCS(=O)(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C21H24N2O5S/c1-15(2)23(13-16-6-4-3-5-7-16)21(25)10-11-29(26,27)17-8-9-19-18(12-17)22-20(24)14-28-19/h3-9,12,15H,10-11,13-14H2,1-2H3,(H,22,24)
InChIKeyVGORDFOFDVRTBH-UHFFFAOYSA-N
XLogP2.62
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanoic acid
CID 25219619
3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-(2-phenylethyl)propanamide
CID 22551363
N-(3-methylbutyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide
CID 22551362
6-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 22551370
6-(2-methylpropylsulfonyl)-4H-1,4-benzoxazin-3-one
CID 82355391
N-ethyl-N-(4-methoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide
CID 22551409
3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanoic acid
CID 146018163
(2R)-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]-3-phenylpropanoic acid
CID 92863791
N-cyclohexyl-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide
CID 22551325
N-benzyl-N-ethyl-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide
CID 53006309
methyl 4-[3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanoylamino]benzoate
CID 22551405
6-[(4-methylphenyl)methylsulfonyl]-4H-1,4-benzoxazin-3-one
CID 158102171

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-propan-2-ylpropanamide?
The IUPAC name of N-benzyl-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-propan-2-ylpropanamide (CID 22551367) is N-benzyl-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-propan-2-ylpropanamide.
What is the SMILES notation for N-benzyl-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-propan-2-ylpropanamide?
The canonical SMILES for N-benzyl-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-propan-2-ylpropanamide is CC(C)N(Cc1ccccc1)C(=O)CCS(=O)(=O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of N-benzyl-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-propan-2-ylpropanamide?
The InChIKey is VGORDFOFDVRTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-15(2)23(13-16-6-4-3-5-7-16)21(25)10-11-29(26,27)17-8-9-19-18(12-17)22-20(24)14-28-19/h3-9,12,15H,10-11,13-14H2,1-2H3,(H,22,24).
What are the key properties of N-benzyl-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-propan-2-ylpropanamide?
N-benzyl-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-propan-2-ylpropanamide has a molecular weight of 416.50 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-propan-2-ylpropanamide is sourced from PubChem (CID 22551367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).