3-acetyl-N-(3-methylpyrrolidin-3-yl)benzenesulfonamide

C13H18N2O3S — CID 107423148

IUPAC3-acetyl-N-(3-methylpyrrolidin-3-yl)benzenesulfonamide
SMILESCC(=O)c1cccc(S(=O)(=O)NC2(C)CCNC2)c1
InChIInChI=1S/C13H18N2O3S/c1-10(16)11-4-3-5-12(8-11)19(17,18)15-13(2)6-7-14-9-13/h3-5,8,14-15H,6-7,9H2,1-2H3
InChIKeyVPXOTIDWMXGGPP-UHFFFAOYSA-N
MW282.37 g/mol
LogP0.92
Rot. Bonds4

About 3-acetyl-N-(3-methylpyrrolidin-3-yl)benzenesulfonamide

3-acetyl-N-(3-methylpyrrolidin-3-yl)benzenesulfonamide (PubChem CID 107423148) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is 3-acetyl-N-(3-methylpyrrolidin-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-acetyl-N-(3-methylpyrrolidin-3-yl)benzenesulfonamide
PubChem CID107423148
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name3-acetyl-N-(3-methylpyrrolidin-3-yl)benzenesulfonamide
SMILESCC(=O)c1cccc(S(=O)(=O)NC2(C)CCNC2)c1
InChIInChI=1S/C13H18N2O3S/c1-10(16)11-4-3-5-12(8-11)19(17,18)15-13(2)6-7-14-9-13/h3-5,8,14-15H,6-7,9H2,1-2H3
InChIKeyVPXOTIDWMXGGPP-UHFFFAOYSA-N
XLogP0.92
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-acetyl-N-[1-(aminomethyl)cyclopentyl]benzenesulfonamide
CID 63889591
3-[(1-methylcyclobutyl)sulfamoyl]benzoic acid
CID 113485339
4-ethyl-N-(3-methylpyrrolidin-3-yl)benzenesulfonamide
CID 107423198
3-acetyl-N-(2,2-dimethylcyclopropyl)benzenesulfonamide
CID 61234303
N-(4-methylpiperidin-4-yl)-3-nitrobenzenesulfonamide
CID 114696731
3-acetyl-N-[4-(hydroxymethyl)oxan-4-yl]benzenesulfonamide
CID 106298751
3-acetyl-N-[(1-hydroxycyclohexyl)methyl]benzenesulfonamide
CID 65109388
3-[(1-methylcyclobutyl)sulfamoyl]benzenecarbothioamide
CID 113485525
3-acetyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 17435348
4-ethoxy-N-(3-methylpyrrolidin-3-yl)benzenesulfonamide
CID 107423356
5-bromo-N-(3-methylpyrrolidin-3-yl)pyridine-3-sulfonamide
CID 107423348
3-iodo-N-(3-methylpyrrolidin-3-yl)benzamide
CID 107422680

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N-(3-methylpyrrolidin-3-yl)benzenesulfonamide?
The IUPAC name of 3-acetyl-N-(3-methylpyrrolidin-3-yl)benzenesulfonamide (CID 107423148) is 3-acetyl-N-(3-methylpyrrolidin-3-yl)benzenesulfonamide.
What is the SMILES notation for 3-acetyl-N-(3-methylpyrrolidin-3-yl)benzenesulfonamide?
The canonical SMILES for 3-acetyl-N-(3-methylpyrrolidin-3-yl)benzenesulfonamide is CC(=O)c1cccc(S(=O)(=O)NC2(C)CCNC2)c1.
What is the InChIKey of 3-acetyl-N-(3-methylpyrrolidin-3-yl)benzenesulfonamide?
The InChIKey is VPXOTIDWMXGGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-10(16)11-4-3-5-12(8-11)19(17,18)15-13(2)6-7-14-9-13/h3-5,8,14-15H,6-7,9H2,1-2H3.
What are the key properties of 3-acetyl-N-(3-methylpyrrolidin-3-yl)benzenesulfonamide?
3-acetyl-N-(3-methylpyrrolidin-3-yl)benzenesulfonamide has a molecular weight of 282.37 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-N-(3-methylpyrrolidin-3-yl)benzenesulfonamide is sourced from PubChem (CID 107423148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).