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

C12H17NO4S — CID 43501748

IUPAC4-acetyl-N-(1-hydroxybutan-2-yl)benzenesulfonamide
SMILESCCC(CO)NS(=O)(=O)c1ccc(C(C)=O)cc1
InChIInChI=1S/C12H17NO4S/c1-3-11(8-14)13-18(16,17)12-6-4-10(5-7-12)9(2)15/h4-7,11,13-14H,3,8H2,1-2H3
InChIKeyIKGBTDUXULBQTB-UHFFFAOYSA-N
MW271.34 g/mol
LogP0.94
Rot. Bonds6

About 4-acetyl-N-(1-hydroxybutan-2-yl)benzenesulfonamide

4-acetyl-N-(1-hydroxybutan-2-yl)benzenesulfonamide (PubChem CID 43501748) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 4-acetyl-N-(1-hydroxybutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-acetyl-N-(1-hydroxybutan-2-yl)benzenesulfonamide
PubChem CID43501748
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name4-acetyl-N-(1-hydroxybutan-2-yl)benzenesulfonamide
SMILESCCC(CO)NS(=O)(=O)c1ccc(C(C)=O)cc1
InChIInChI=1S/C12H17NO4S/c1-3-11(8-14)13-18(16,17)12-6-4-10(5-7-12)9(2)15/h4-7,11,13-14H,3,8H2,1-2H3
InChIKeyIKGBTDUXULBQTB-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

N-(1-hydroxybutan-2-yl)-4-propanoylbenzenesulfonamide
CID 82164437
4-acetyl-N-hex-5-yn-3-ylbenzenesulfonamide
CID 115650461
3-acetyl-N-(1-hydroxybutan-2-yl)benzenesulfonamide
CID 43501743
4-fluoro-N-[(2S)-1-hydroxybutan-2-yl]benzenesulfonamide
CID 104981948
4-ethyl-N-[(2S)-1-hydroxybutan-2-yl]benzenesulfonamide
CID 67276511
4-acetyl-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 61395312
N-[(2S)-1-hydroxybutan-2-yl]-4-(2-methylpropyl)benzenesulfonamide
CID 104981895
N-[(2R)-1-hydroxybutan-2-yl]-4-(propan-2-ylsulfamoyl)benzamide
CID 103920276
2-[(4-acetylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 43081296
(2S)-2-[(4-acetylphenyl)sulfonylamino]propanoic acid
CID 2080939
2-N,6-N-bis(1-hydroxybutan-2-yl)-9,10-dioxoanthracene-2,6-disulfonamide
CID 4568672
4-(cyanomethyl)-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide
CID 103918588

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-(1-hydroxybutan-2-yl)benzenesulfonamide?
The IUPAC name of 4-acetyl-N-(1-hydroxybutan-2-yl)benzenesulfonamide (CID 43501748) is 4-acetyl-N-(1-hydroxybutan-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-acetyl-N-(1-hydroxybutan-2-yl)benzenesulfonamide?
The canonical SMILES for 4-acetyl-N-(1-hydroxybutan-2-yl)benzenesulfonamide is CCC(CO)NS(=O)(=O)c1ccc(C(C)=O)cc1.
What is the InChIKey of 4-acetyl-N-(1-hydroxybutan-2-yl)benzenesulfonamide?
The InChIKey is IKGBTDUXULBQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-3-11(8-14)13-18(16,17)12-6-4-10(5-7-12)9(2)15/h4-7,11,13-14H,3,8H2,1-2H3.
What are the key properties of 4-acetyl-N-(1-hydroxybutan-2-yl)benzenesulfonamide?
4-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 4-acetyl-N-(1-hydroxybutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 43501748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).