4-amino-3-[2-cyanopropyl(ethyl)amino]-N-methylbenzenesulfonamide

C13H20N4O2S — CID 82899124

IUPAC4-amino-3-[2-cyanopropyl(ethyl)amino]-N-methylbenzenesulfonamide
SMILESCCN(CC(C)C#N)c1cc(S(=O)(=O)NC)ccc1N
InChIInChI=1S/C13H20N4O2S/c1-4-17(9-10(2)8-14)13-7-11(5-6-12(13)15)20(18,19)16-3/h5-7,10,16H,4,9,15H2,1-3H3
InChIKeyHQRRYLMTUDBLNS-UHFFFAOYSA-N
MW296.40 g/mol
LogP1.16
Rot. Bonds6

About 4-amino-3-[2-cyanopropyl(ethyl)amino]-N-methylbenzenesulfonamide

4-amino-3-[2-cyanopropyl(ethyl)amino]-N-methylbenzenesulfonamide (PubChem CID 82899124) has the molecular formula C13H20N4O2S and a molecular weight of 296.40 g/mol. Its IUPAC name is 4-amino-3-[2-cyanopropyl(ethyl)amino]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-amino-3-[2-cyanopropyl(ethyl)amino]-N-methylbenzenesulfonamide
PubChem CID82899124
Molecular FormulaC13H20N4O2S
Molecular Weight296.40 g/mol
Exact Mass296.13
IUPAC Name4-amino-3-[2-cyanopropyl(ethyl)amino]-N-methylbenzenesulfonamide
SMILESCCN(CC(C)C#N)c1cc(S(=O)(=O)NC)ccc1N
InChIInChI=1S/C13H20N4O2S/c1-4-17(9-10(2)8-14)13-7-11(5-6-12(13)15)20(18,19)16-3/h5-7,10,16H,4,9,15H2,1-3H3
InChIKeyHQRRYLMTUDBLNS-UHFFFAOYSA-N
XLogP1.16
TPSA99.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 51.16
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

4-amino-3-[2-cyanopropyl(ethyl)amino]benzenesulfonamide
CID 82907016
4-amino-3-(dipropylamino)-N-methylbenzenesulfonamide
CID 82898904
2-[2-amino-N-ethyl-5-(methylsulfamoyl)anilino]-N,N-dimethylacetamide
CID 82899999
2-[2-amino-N-(2-methylpropyl)-5-(methylsulfamoyl)anilino]acetamide
CID 82899371
4-amino-N-methyl-3-[methyl(3-methylbutyl)amino]benzenesulfonamide
CID 82899686
4-amino-3-[(2S)-butan-2-yl]-N-methylbenzenesulfonamide
CID 163446089
4-amino-N-methyl-3-[pentyl(propan-2-yl)amino]benzenesulfonamide
CID 82899358
methyl 3-amino-4-[2-cyanopropyl(ethyl)amino]benzoate
CID 54988340
4-amino-3-(butan-2-ylamino)-N-methylbenzenesulfonamide
CID 82899814
4-amino-3-[2-hydroxyethyl(methyl)amino]-N-methylbenzenesulfonamide
CID 82898644
3-(3-acetyl-4-amino-N-ethylanilino)-2-methylpropanenitrile
CID 104612585
2-amino-N-(2-cyanopropyl)-N-ethyl-5-nitrobenzenesulfonamide
CID 62151323

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[2-cyanopropyl(ethyl)amino]-N-methylbenzenesulfonamide?
The IUPAC name of 4-amino-3-[2-cyanopropyl(ethyl)amino]-N-methylbenzenesulfonamide (CID 82899124) is 4-amino-3-[2-cyanopropyl(ethyl)amino]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-amino-3-[2-cyanopropyl(ethyl)amino]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-amino-3-[2-cyanopropyl(ethyl)amino]-N-methylbenzenesulfonamide is CCN(CC(C)C#N)c1cc(S(=O)(=O)NC)ccc1N.
What is the InChIKey of 4-amino-3-[2-cyanopropyl(ethyl)amino]-N-methylbenzenesulfonamide?
The InChIKey is HQRRYLMTUDBLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2S/c1-4-17(9-10(2)8-14)13-7-11(5-6-12(13)15)20(18,19)16-3/h5-7,10,16H,4,9,15H2,1-3H3.
What are the key properties of 4-amino-3-[2-cyanopropyl(ethyl)amino]-N-methylbenzenesulfonamide?
4-amino-3-[2-cyanopropyl(ethyl)amino]-N-methylbenzenesulfonamide has a molecular weight of 296.40 g/mol, XLogP of 1.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[2-cyanopropyl(ethyl)amino]-N-methylbenzenesulfonamide is sourced from PubChem (CID 82899124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).