4-amino-2-cyano-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide

C13H18N4O2S — CID 62636597

IUPAC4-amino-2-cyano-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
SMILESN#Cc1cc(N)ccc1S(=O)(=O)NCCN1CCCC1
InChIInChI=1S/C13H18N4O2S/c14-10-11-9-12(15)3-4-13(11)20(18,19)16-5-8-17-6-1-2-7-17/h3-4,9,16H,1-2,5-8,15H2
InChIKeyJFJNINFUVKUECA-UHFFFAOYSA-N
MW294.38 g/mol
LogP0.51
Rot. Bonds5

About 4-amino-2-cyano-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide

4-amino-2-cyano-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide (PubChem CID 62636597) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is 4-amino-2-cyano-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-amino-2-cyano-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
PubChem CID62636597
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Name4-amino-2-cyano-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
SMILESN#Cc1cc(N)ccc1S(=O)(=O)NCCN1CCCC1
InChIInChI=1S/C13H18N4O2S/c14-10-11-9-12(15)3-4-13(11)20(18,19)16-5-8-17-6-1-2-7-17/h3-4,9,16H,1-2,5-8,15H2
InChIKeyJFJNINFUVKUECA-UHFFFAOYSA-N
XLogP0.51
TPSA99.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-cyano-N-(2-piperidin-1-ylethyl)benzenesulfonamide
CID 61061706
5-amino-N-[2-(azepan-1-yl)ethyl]-2-methylbenzenesulfonamide
CID 61242109
4-amino-2-cyano-N-pent-4-ynylbenzenesulfonamide
CID 106219873
4-amino-2-cyano-N-(2-cyclohexylethyl)benzenesulfonamide
CID 60921087
4-amino-2-cyano-N-ethylbenzenesulfonamide
CID 43255698
2-chloro-4-cyano-N-(2-piperidin-1-ylethyl)benzenesulfonamide
CID 103989092
4-amino-2-cyano-N-[(1-methylcyclopentyl)methyl]benzenesulfonamide
CID 63822731
5-amino-2-bromo-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 65207152
4-amino-2-cyano-N-[(2R)-2-hydroxypropyl]benzenesulfonamide
CID 93081252
2,4-dibromo-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 61059343
4-amino-N-butan-2-yl-2-cyanobenzenesulfonamide
CID 43255660
3-[(4-amino-2-cyanophenyl)sulfonylamino]-2,2-dimethylpropanamide
CID 106274839

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-cyano-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The IUPAC name of 4-amino-2-cyano-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide (CID 62636597) is 4-amino-2-cyano-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide.
What is the SMILES notation for 4-amino-2-cyano-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The canonical SMILES for 4-amino-2-cyano-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide is N#Cc1cc(N)ccc1S(=O)(=O)NCCN1CCCC1.
What is the InChIKey of 4-amino-2-cyano-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The InChIKey is JFJNINFUVKUECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c14-10-11-9-12(15)3-4-13(11)20(18,19)16-5-8-17-6-1-2-7-17/h3-4,9,16H,1-2,5-8,15H2.
What are the key properties of 4-amino-2-cyano-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
4-amino-2-cyano-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide has a molecular weight of 294.38 g/mol, XLogP of 0.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-cyano-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide is sourced from PubChem (CID 62636597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).