N-(2-acetyl-4-hydroxyphenyl)-1-(oxan-2-yl)methanesulfonamide

C14H19NO5S — CID 122142969

IUPACN-(2-acetyl-4-hydroxyphenyl)-1-(oxan-2-yl)methanesulfonamide
SMILESCC(=O)c1cc(O)ccc1NS(=O)(=O)CC1CCCCO1
InChIInChI=1S/C14H19NO5S/c1-10(16)13-8-11(17)5-6-14(13)15-21(18,19)9-12-4-2-3-7-20-12/h5-6,8,12,15,17H,2-4,7,9H2,1H3
InChIKeyVIZNXEYQBHFRPM-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.91
Rot. Bonds5

About N-(2-acetyl-4-hydroxyphenyl)-1-(oxan-2-yl)methanesulfonamide

N-(2-acetyl-4-hydroxyphenyl)-1-(oxan-2-yl)methanesulfonamide (PubChem CID 122142969) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is N-(2-acetyl-4-hydroxyphenyl)-1-(oxan-2-yl)methanesulfonamide.

Molecular Properties

Compound NameN-(2-acetyl-4-hydroxyphenyl)-1-(oxan-2-yl)methanesulfonamide
PubChem CID122142969
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC NameN-(2-acetyl-4-hydroxyphenyl)-1-(oxan-2-yl)methanesulfonamide
SMILESCC(=O)c1cc(O)ccc1NS(=O)(=O)CC1CCCCO1
InChIInChI=1S/C14H19NO5S/c1-10(16)13-8-11(17)5-6-14(13)15-21(18,19)9-12-4-2-3-7-20-12/h5-6,8,12,15,17H,2-4,7,9H2,1H3
InChIKeyVIZNXEYQBHFRPM-UHFFFAOYSA-N
XLogP1.91
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

N-(2-hydroxy-4-methylphenyl)-1-(oxolan-2-yl)methanesulfonamide
CID 63247039
N-[4-(2-hydroxyethylsulfonyl)-2-methylphenyl]-1-(oxan-2-yl)methanesulfonamide
CID 102563351
3-(oxan-2-ylmethylsulfonylamino)-4-propan-2-yloxybenzoic acid
CID 136513692
2-(cyclopropylmethylsulfonylamino)-5-hydroxybenzoic acid
CID 64987916
4-chloro-3-(oxolan-2-ylmethylsulfonylamino)benzoic acid
CID 63246612
3-(oxolan-2-ylmethylsulfonylamino)-4-propan-2-yloxybenzoic acid
CID 138044031
4,5-difluoro-2-(oxolan-2-ylmethylsulfonylamino)benzamide
CID 127266011
2-bromo-5-(oxan-2-ylmethylsulfonylamino)benzoic acid
CID 136516784
methyl 3-methoxy-2-(oxan-2-ylmethylsulfonylamino)benzoate
CID 119034438
N-(4-amino-2-chlorophenyl)-1-(oxolan-2-yl)methanesulfonamide
CID 63246560
2-bromo-3-(oxolan-2-ylmethylsulfonylamino)benzoic acid
CID 154766964
N-(2-chloro-4-iodophenyl)-1-(oxolan-2-yl)methanesulfonamide
CID 113238115

Frequently Asked Questions

What is the IUPAC name of N-(2-acetyl-4-hydroxyphenyl)-1-(oxan-2-yl)methanesulfonamide?
The IUPAC name of N-(2-acetyl-4-hydroxyphenyl)-1-(oxan-2-yl)methanesulfonamide (CID 122142969) is N-(2-acetyl-4-hydroxyphenyl)-1-(oxan-2-yl)methanesulfonamide.
What is the SMILES notation for N-(2-acetyl-4-hydroxyphenyl)-1-(oxan-2-yl)methanesulfonamide?
The canonical SMILES for N-(2-acetyl-4-hydroxyphenyl)-1-(oxan-2-yl)methanesulfonamide is CC(=O)c1cc(O)ccc1NS(=O)(=O)CC1CCCCO1.
What is the InChIKey of N-(2-acetyl-4-hydroxyphenyl)-1-(oxan-2-yl)methanesulfonamide?
The InChIKey is VIZNXEYQBHFRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-10(16)13-8-11(17)5-6-14(13)15-21(18,19)9-12-4-2-3-7-20-12/h5-6,8,12,15,17H,2-4,7,9H2,1H3.
What are the key properties of N-(2-acetyl-4-hydroxyphenyl)-1-(oxan-2-yl)methanesulfonamide?
N-(2-acetyl-4-hydroxyphenyl)-1-(oxan-2-yl)methanesulfonamide has a molecular weight of 313.38 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetyl-4-hydroxyphenyl)-1-(oxan-2-yl)methanesulfonamide is sourced from PubChem (CID 122142969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).