2-cyano-N-(3-methyl-2-pyrrolidin-1-ylbutyl)benzenesulfonamide

C16H23N3O2S — CID 110403097

IUPAC2-cyano-N-(3-methyl-2-pyrrolidin-1-ylbutyl)benzenesulfonamide
SMILESCC(C)C(CNS(=O)(=O)c1ccccc1C#N)N1CCCC1
InChIInChI=1S/C16H23N3O2S/c1-13(2)15(19-9-5-6-10-19)12-18-22(20,21)16-8-4-3-7-14(16)11-17/h3-4,7-8,13,15,18H,5-6,9-10,12H2,1-2H3
InChIKeyDXRHRRKJNYUGOV-UHFFFAOYSA-N
MW321.45 g/mol
LogP1.96
Rot. Bonds6

About 2-cyano-N-(3-methyl-2-pyrrolidin-1-ylbutyl)benzenesulfonamide

2-cyano-N-(3-methyl-2-pyrrolidin-1-ylbutyl)benzenesulfonamide (PubChem CID 110403097) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is 2-cyano-N-(3-methyl-2-pyrrolidin-1-ylbutyl)benzenesulfonamide.

Molecular Properties

Compound Name2-cyano-N-(3-methyl-2-pyrrolidin-1-ylbutyl)benzenesulfonamide
PubChem CID110403097
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Name2-cyano-N-(3-methyl-2-pyrrolidin-1-ylbutyl)benzenesulfonamide
SMILESCC(C)C(CNS(=O)(=O)c1ccccc1C#N)N1CCCC1
InChIInChI=1S/C16H23N3O2S/c1-13(2)15(19-9-5-6-10-19)12-18-22(20,21)16-8-4-3-7-14(16)11-17/h3-4,7-8,13,15,18H,5-6,9-10,12H2,1-2H3
InChIKeyDXRHRRKJNYUGOV-UHFFFAOYSA-N
XLogP1.96
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyano-N-(2-phenyl-2-piperidin-1-ylethyl)benzenesulfonamide
CID 110357461
2-cyano-N-(2-methylsulfanylpropyl)benzenesulfonamide
CID 113320190
2-cyano-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 110712533
2-cyano-N-(2-piperidin-1-ylethyl)benzenesulfonamide
CID 61061706
2-cyano-N-prop-2-ynylbenzenesulfonamide
CID 9356113
2-bromo-N-[(2S)-3-methyl-2-morpholin-4-ylbutyl]benzenesulfonamide
CID 25497004
4-fluoro-N-(3-methyl-2-piperidin-1-ylbutyl)benzenesulfonamide
CID 110402904
4-ethyl-N-(3-methyl-2-piperidin-1-ylbutyl)benzenesulfonamide
CID 110402911
2-[(2-cyanophenyl)sulfonylamino]-N-piperidin-1-ylacetamide
CID 9271774
3-acetyl-N-(3-methyl-2-piperidin-1-ylbutyl)benzenesulfonamide
CID 110402958
2-cyano-N-[(1-hydroxycycloheptyl)methyl]benzenesulfonamide
CID 65122736
2-cyano-N-(1-methylpiperidin-4-yl)benzenesulfonamide
CID 43215397

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(3-methyl-2-pyrrolidin-1-ylbutyl)benzenesulfonamide?
The IUPAC name of 2-cyano-N-(3-methyl-2-pyrrolidin-1-ylbutyl)benzenesulfonamide (CID 110403097) is 2-cyano-N-(3-methyl-2-pyrrolidin-1-ylbutyl)benzenesulfonamide.
What is the SMILES notation for 2-cyano-N-(3-methyl-2-pyrrolidin-1-ylbutyl)benzenesulfonamide?
The canonical SMILES for 2-cyano-N-(3-methyl-2-pyrrolidin-1-ylbutyl)benzenesulfonamide is CC(C)C(CNS(=O)(=O)c1ccccc1C#N)N1CCCC1.
What is the InChIKey of 2-cyano-N-(3-methyl-2-pyrrolidin-1-ylbutyl)benzenesulfonamide?
The InChIKey is DXRHRRKJNYUGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-13(2)15(19-9-5-6-10-19)12-18-22(20,21)16-8-4-3-7-14(16)11-17/h3-4,7-8,13,15,18H,5-6,9-10,12H2,1-2H3.
What are the key properties of 2-cyano-N-(3-methyl-2-pyrrolidin-1-ylbutyl)benzenesulfonamide?
2-cyano-N-(3-methyl-2-pyrrolidin-1-ylbutyl)benzenesulfonamide has a molecular weight of 321.45 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(3-methyl-2-pyrrolidin-1-ylbutyl)benzenesulfonamide is sourced from PubChem (CID 110403097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).