N-(2-hydroxyethyl)-4-propanoyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide

C13H18N2O5S — CID 95966536

IUPACN-(2-hydroxyethyl)-4-propanoyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
SMILESCCC(=O)N1CCOc2ccc(S(=O)(=O)NCCO)cc21
InChIInChI=1S/C13H18N2O5S/c1-2-13(17)15-6-8-20-12-4-3-10(9-11(12)15)21(18,19)14-5-7-16/h3-4,9,14,16H,2,5-8H2,1H3
InChIKeyLJYGEWOGYNNRCS-UHFFFAOYSA-N
MW314.36 g/mol
LogP0.09
Rot. Bonds5

About N-(2-hydroxyethyl)-4-propanoyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide

N-(2-hydroxyethyl)-4-propanoyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide (PubChem CID 95966536) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-4-propanoyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-4-propanoyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
PubChem CID95966536
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC NameN-(2-hydroxyethyl)-4-propanoyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
SMILESCCC(=O)N1CCOc2ccc(S(=O)(=O)NCCO)cc21
InChIInChI=1S/C13H18N2O5S/c1-2-13(17)15-6-8-20-12-4-3-10(9-11(12)15)21(18,19)14-5-7-16/h3-4,9,14,16H,2,5-8H2,1H3
InChIKeyLJYGEWOGYNNRCS-UHFFFAOYSA-N
XLogP0.09
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
CID 110639273
4-[[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]methyl]-N-propylcyclohexane-1-carboxamide
CID 20902855
4-acetyl-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 22519424
4-acetyl-N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 22519367
N-[3-(dipropylamino)propyl]-1-propanoyl-2,3-dihydroindole-5-sulfonamide
CID 20851711
1-[6-(2-aminopropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one
CID 82340696
4-acetyl-N-(2-ethyl-6-methylphenyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 22519411
4-acetyl-2,3-dihydro-1,4-benzoxazine-6-sulfonyl chloride
CID 25219434
2-chloro-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 14880523
4-[[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]methyl]-N-[(1R,2S)-2-methylcyclohexyl]cyclohexane-1-carboxamide
CID 92688112
4-acetyl-N-(4-propan-2-ylphenyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 22519416
4-acetyl-N-(3,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 22519354

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-4-propanoyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide?
The IUPAC name of N-(2-hydroxyethyl)-4-propanoyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide (CID 95966536) is N-(2-hydroxyethyl)-4-propanoyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide.
What is the SMILES notation for N-(2-hydroxyethyl)-4-propanoyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide?
The canonical SMILES for N-(2-hydroxyethyl)-4-propanoyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide is CCC(=O)N1CCOc2ccc(S(=O)(=O)NCCO)cc21.
What is the InChIKey of N-(2-hydroxyethyl)-4-propanoyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide?
The InChIKey is LJYGEWOGYNNRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-2-13(17)15-6-8-20-12-4-3-10(9-11(12)15)21(18,19)14-5-7-16/h3-4,9,14,16H,2,5-8H2,1H3.
What are the key properties of N-(2-hydroxyethyl)-4-propanoyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide?
N-(2-hydroxyethyl)-4-propanoyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide has a molecular weight of 314.36 g/mol, XLogP of 0.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-4-propanoyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide is sourced from PubChem (CID 95966536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).