4-acetyl-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide

C13H19NO3S2 — CID 63959176

IUPAC4-acetyl-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
SMILESCSCC(C)CNS(=O)(=O)c1ccc(C(C)=O)cc1
InChIInChI=1S/C13H19NO3S2/c1-10(9-18-3)8-14-19(16,17)13-6-4-12(5-7-13)11(2)15/h4-7,10,14H,8-9H2,1-3H3
InChIKeyBTAZFTXYRFVYTJ-UHFFFAOYSA-N
MW301.43 g/mol
LogP2.17
Rot. Bonds7

About 4-acetyl-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide

4-acetyl-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide (PubChem CID 63959176) has the molecular formula C13H19NO3S2 and a molecular weight of 301.43 g/mol. Its IUPAC name is 4-acetyl-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-acetyl-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
PubChem CID63959176
Molecular FormulaC13H19NO3S2
Molecular Weight301.43 g/mol
Exact Mass301.08
IUPAC Name4-acetyl-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
SMILESCSCC(C)CNS(=O)(=O)c1ccc(C(C)=O)cc1
InChIInChI=1S/C13H19NO3S2/c1-10(9-18-3)8-14-19(16,17)13-6-4-12(5-7-13)11(2)15/h4-7,10,14H,8-9H2,1-3H3
InChIKeyBTAZFTXYRFVYTJ-UHFFFAOYSA-N
XLogP2.17
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-acetyl-N-(2,2-difluoroethyl)benzenesulfonamide
CID 79090168
2-[4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]phenoxy]acetic acid
CID 63964634
4-acetyl-N-(2,2-dimethoxyethyl)benzenesulfonamide
CID 60643280
4-acetyl-N-(3-methylsulfanylbutyl)benzenesulfonamide
CID 115604223
4-[1-(ethylamino)ethyl]-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 63958315
4-acetyl-N-[2-(2-hydroxyethyl)pentyl]benzenesulfonamide
CID 103836399
2-chloro-4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoic acid
CID 107090099
4-acetyl-N-(3-hydroxybutyl)benzenesulfonamide
CID 64911235
6-chloro-N-(2-methyl-3-methylsulfanylpropyl)pyridine-3-sulfonamide
CID 63964340
4-(2-aminoethoxy)-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 106064727
4-acetyl-N-(4-methyl-2-pyrrolidin-1-ylpentyl)benzenesulfonamide
CID 110403598
4-acetyl-N-propylbenzenesulfonamide
CID 2064043

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide?
The IUPAC name of 4-acetyl-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide (CID 63959176) is 4-acetyl-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide.
What is the SMILES notation for 4-acetyl-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide?
The canonical SMILES for 4-acetyl-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide is CSCC(C)CNS(=O)(=O)c1ccc(C(C)=O)cc1.
What is the InChIKey of 4-acetyl-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide?
The InChIKey is BTAZFTXYRFVYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S2/c1-10(9-18-3)8-14-19(16,17)13-6-4-12(5-7-13)11(2)15/h4-7,10,14H,8-9H2,1-3H3.
What are the key properties of 4-acetyl-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide?
4-acetyl-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide has a molecular weight of 301.43 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide is sourced from PubChem (CID 63959176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).