N-(1-methylsulfonylpropan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

C13H18N2O4S — CID 64643578

IUPACN-(1-methylsulfonylpropan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
SMILESCC(CS(C)(=O)=O)NC(=O)C1CNc2ccccc2O1
InChIInChI=1S/C13H18N2O4S/c1-9(8-20(2,17)18)15-13(16)12-7-14-10-5-3-4-6-11(10)19-12/h3-6,9,12,14H,7-8H2,1-2H3,(H,15,16)
InChIKeyPNEZTNGSJIBFIV-UHFFFAOYSA-N
MW298.36 g/mol
LogP0.41
Rot. Bonds4

About N-(1-methylsulfonylpropan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

N-(1-methylsulfonylpropan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide (PubChem CID 64643578) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is N-(1-methylsulfonylpropan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-(1-methylsulfonylpropan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
PubChem CID64643578
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC NameN-(1-methylsulfonylpropan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
SMILESCC(CS(C)(=O)=O)NC(=O)C1CNc2ccccc2O1
InChIInChI=1S/C13H18N2O4S/c1-9(8-20(2,17)18)15-13(16)12-7-14-10-5-3-4-6-11(10)19-12/h3-6,9,12,14H,7-8H2,1-2H3,(H,15,16)
InChIKeyPNEZTNGSJIBFIV-UHFFFAOYSA-N
XLogP0.41
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-methylsulfanylpropan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 113472799
N-[1-(ethylamino)-1-oxopropan-2-yl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 43401495
N-(2-methylpropyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 24706737
N-(2-hydroxyethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 43242556
4-amino-2-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonylamino)-4-oxobutanoic acid
CID 61157734
methyl (2R)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 2090947
N-(1-hydroxy-2-methylpropan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 43500038
N-(2,5-dimethylpyrrol-1-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 79107400
N-(2-ethylphenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 24701248
N-(4-hydroxy-2,2-dimethylbutyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 106147903
1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-3-ethylsulfonylpropan-1-one
CID 106736134
N-(1-hydroxy-3-methylpentan-3-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 106176392

Frequently Asked Questions

What is the IUPAC name of N-(1-methylsulfonylpropan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-(1-methylsulfonylpropan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide (CID 64643578) is N-(1-methylsulfonylpropan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-(1-methylsulfonylpropan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-(1-methylsulfonylpropan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide is CC(CS(C)(=O)=O)NC(=O)C1CNc2ccccc2O1.
What is the InChIKey of N-(1-methylsulfonylpropan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The InChIKey is PNEZTNGSJIBFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-9(8-20(2,17)18)15-13(16)12-7-14-10-5-3-4-6-11(10)19-12/h3-6,9,12,14H,7-8H2,1-2H3,(H,15,16).
What are the key properties of N-(1-methylsulfonylpropan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
N-(1-methylsulfonylpropan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide has a molecular weight of 298.36 g/mol, XLogP of 0.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylsulfonylpropan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 64643578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).