4-amino-3-[2-cyanopropyl(ethyl)amino]benzenesulfonamide

C12H18N4O2S — CID 82907016

IUPAC4-amino-3-[2-cyanopropyl(ethyl)amino]benzenesulfonamide
SMILESCCN(CC(C)C#N)c1cc(S(N)(=O)=O)ccc1N
InChIInChI=1S/C12H18N4O2S/c1-3-16(8-9(2)7-13)12-6-10(19(15,17)18)4-5-11(12)14/h4-6,9H,3,8,14H2,1-2H3,(H2,15,17,18)
InChIKeyUNVCEZBRZYKYBO-UHFFFAOYSA-N
MW282.37 g/mol
LogP0.90
Rot. Bonds5

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

4-amino-3-[2-cyanopropyl(ethyl)amino]benzenesulfonamide (PubChem CID 82907016) has the molecular formula C12H18N4O2S and a molecular weight of 282.37 g/mol. Its IUPAC name is 4-amino-3-[2-cyanopropyl(ethyl)amino]benzenesulfonamide.

Molecular Properties

Compound Name4-amino-3-[2-cyanopropyl(ethyl)amino]benzenesulfonamide
PubChem CID82907016
Molecular FormulaC12H18N4O2S
Molecular Weight282.37 g/mol
Exact Mass282.12
IUPAC Name4-amino-3-[2-cyanopropyl(ethyl)amino]benzenesulfonamide
SMILESCCN(CC(C)C#N)c1cc(S(N)(=O)=O)ccc1N
InChIInChI=1S/C12H18N4O2S/c1-3-16(8-9(2)7-13)12-6-10(19(15,17)18)4-5-11(12)14/h4-6,9H,3,8,14H2,1-2H3,(H2,15,17,18)
InChIKeyUNVCEZBRZYKYBO-UHFFFAOYSA-N
XLogP0.90
TPSA113.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 50.90
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]-N-methylbenzenesulfonamide
CID 82899124
4-amino-3-[butan-2-yl(ethyl)amino]benzenesulfonamide
CID 82907155
3-(3-acetyl-4-amino-N-ethylanilino)-2-methylpropanenitrile
CID 104612585
methyl 3-amino-4-[2-cyanopropyl(ethyl)amino]benzoate
CID 54988340
5-amino-2-[2-cyanopropyl(ethyl)amino]benzoic acid
CID 54988290
4-amino-3-[cyclopropyl(ethyl)amino]benzenesulfonamide
CID 82907914
4-amino-3-[butan-2-yl(butyl)amino]benzenesulfonamide
CID 82907017
4-amino-3-(N-ethyl-4-methylanilino)benzenesulfonamide
CID 82900395
2-amino-N-(2-cyanopropyl)-N-ethyl-5-nitrobenzenesulfonamide
CID 62151323
2-amino-4,6-dibromo-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide
CID 61138969
4-amino-3-[ethyl(propyl)amino]-N,N-dimethylbenzenesulfonamide
CID 82899326
3-amino-4-[methyl(3-methylbutyl)amino]benzenesulfonamide
CID 61429947

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[2-cyanopropyl(ethyl)amino]benzenesulfonamide?
The IUPAC name of 4-amino-3-[2-cyanopropyl(ethyl)amino]benzenesulfonamide (CID 82907016) is 4-amino-3-[2-cyanopropyl(ethyl)amino]benzenesulfonamide.
What is the SMILES notation for 4-amino-3-[2-cyanopropyl(ethyl)amino]benzenesulfonamide?
The canonical SMILES for 4-amino-3-[2-cyanopropyl(ethyl)amino]benzenesulfonamide is CCN(CC(C)C#N)c1cc(S(N)(=O)=O)ccc1N.
What is the InChIKey of 4-amino-3-[2-cyanopropyl(ethyl)amino]benzenesulfonamide?
The InChIKey is UNVCEZBRZYKYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2S/c1-3-16(8-9(2)7-13)12-6-10(19(15,17)18)4-5-11(12)14/h4-6,9H,3,8,14H2,1-2H3,(H2,15,17,18).
What are the key properties of 4-amino-3-[2-cyanopropyl(ethyl)amino]benzenesulfonamide?
4-amino-3-[2-cyanopropyl(ethyl)amino]benzenesulfonamide has a molecular weight of 282.37 g/mol, XLogP of 0.90, 5 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]benzenesulfonamide is sourced from PubChem (CID 82907016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).