3-acetyl-N-(1-hydroxybutan-2-yl)benzenesulfonamide

C12H17NO4S — CID 43501743

IUPAC3-acetyl-N-(1-hydroxybutan-2-yl)benzenesulfonamide
SMILESCCC(CO)NS(=O)(=O)c1cccc(C(C)=O)c1
InChIInChI=1S/C12H17NO4S/c1-3-11(8-14)13-18(16,17)12-6-4-5-10(7-12)9(2)15/h4-7,11,13-14H,3,8H2,1-2H3
InChIKeyGHZFTTDFYFFAIB-UHFFFAOYSA-N
MW271.34 g/mol
LogP0.94
Rot. Bonds6

About 3-acetyl-N-(1-hydroxybutan-2-yl)benzenesulfonamide

3-acetyl-N-(1-hydroxybutan-2-yl)benzenesulfonamide (PubChem CID 43501743) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 3-acetyl-N-(1-hydroxybutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-acetyl-N-(1-hydroxybutan-2-yl)benzenesulfonamide
PubChem CID43501743
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name3-acetyl-N-(1-hydroxybutan-2-yl)benzenesulfonamide
SMILESCCC(CO)NS(=O)(=O)c1cccc(C(C)=O)c1
InChIInChI=1S/C12H17NO4S/c1-3-11(8-14)13-18(16,17)12-6-4-5-10(7-12)9(2)15/h4-7,11,13-14H,3,8H2,1-2H3
InChIKeyGHZFTTDFYFFAIB-UHFFFAOYSA-N
XLogP0.94
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-acetyl-N-hexan-3-ylbenzenesulfonamide
CID 55031108
3-acetyl-N-(1-hydroxy-3-phenylpropan-2-yl)benzenesulfonamide
CID 110673600
3-acetyl-N-hex-5-yn-3-ylbenzenesulfonamide
CID 115650571
4-acetyl-N-(1-hydroxybutan-2-yl)benzenesulfonamide
CID 43501748
3-amino-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide
CID 104868507
(2R)-2-[(3-acetylphenyl)sulfonylamino]propanoic acid
CID 29049479
3-acetyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 17435348
3-acetyl-N-hex-1-yn-3-ylbenzenesulfonamide
CID 106898891
3-acetyl-N-hexan-2-ylbenzenesulfonamide
CID 62200637
3-[[(2R)-1-hydroxybutan-2-yl]sulfamoyl]-N-[(5-methylpyrazin-2-yl)methyl]benzamide
CID 97281167
(2R)-2-[(3-acetylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 29276801
2-[(3-acetylphenyl)sulfonylamino]hexanoic acid
CID 43386720

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N-(1-hydroxybutan-2-yl)benzenesulfonamide?
The IUPAC name of 3-acetyl-N-(1-hydroxybutan-2-yl)benzenesulfonamide (CID 43501743) is 3-acetyl-N-(1-hydroxybutan-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-acetyl-N-(1-hydroxybutan-2-yl)benzenesulfonamide?
The canonical SMILES for 3-acetyl-N-(1-hydroxybutan-2-yl)benzenesulfonamide is CCC(CO)NS(=O)(=O)c1cccc(C(C)=O)c1.
What is the InChIKey of 3-acetyl-N-(1-hydroxybutan-2-yl)benzenesulfonamide?
The InChIKey is GHZFTTDFYFFAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-3-11(8-14)13-18(16,17)12-6-4-5-10(7-12)9(2)15/h4-7,11,13-14H,3,8H2,1-2H3.
What are the key properties of 3-acetyl-N-(1-hydroxybutan-2-yl)benzenesulfonamide?
3-acetyl-N-(1-hydroxybutan-2-yl)benzenesulfonamide has a molecular weight of 271.34 g/mol, XLogP of 0.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-N-(1-hydroxybutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 43501743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).