3-amino-4-[bis(cyanomethyl)amino]-N,N-dimethylbenzenesulfonamide

C12H15N5O2S — CID 43162677

IUPAC3-amino-4-[bis(cyanomethyl)amino]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(N(CC#N)CC#N)c(N)c1
InChIInChI=1S/C12H15N5O2S/c1-16(2)20(18,19)10-3-4-12(11(15)9-10)17(7-5-13)8-6-14/h3-4,9H,7-8,15H2,1-2H3
InChIKeyKBWPIMGPKCFUTN-UHFFFAOYSA-N
MW293.35 g/mol
LogP0.37
Rot. Bonds5

About 3-amino-4-[bis(cyanomethyl)amino]-N,N-dimethylbenzenesulfonamide

3-amino-4-[bis(cyanomethyl)amino]-N,N-dimethylbenzenesulfonamide (PubChem CID 43162677) has the molecular formula C12H15N5O2S and a molecular weight of 293.35 g/mol. Its IUPAC name is 3-amino-4-[bis(cyanomethyl)amino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-[bis(cyanomethyl)amino]-N,N-dimethylbenzenesulfonamide
PubChem CID43162677
Molecular FormulaC12H15N5O2S
Molecular Weight293.35 g/mol
Exact Mass293.09
IUPAC Name3-amino-4-[bis(cyanomethyl)amino]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(N(CC#N)CC#N)c(N)c1
InChIInChI=1S/C12H15N5O2S/c1-16(2)20(18,19)10-3-4-12(11(15)9-10)17(7-5-13)8-6-14/h3-4,9H,7-8,15H2,1-2H3
InChIKeyKBWPIMGPKCFUTN-UHFFFAOYSA-N
XLogP0.37
TPSA114.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-amino-N-(cyanomethyl)-4-methylsulfonylanilino]acetonitrile
CID 43382624
3-amino-4-(diethylamino)-N,N-dimethylbenzenesulfonamide
CID 28795747
2-[2-amino-4-bromo-N-(cyanomethyl)anilino]acetonitrile
CID 24695091
3-amino-N,N-dimethyl-4-[methyl(oxolan-2-ylmethyl)amino]benzenesulfonamide
CID 61431527
3-(2-amino-N-methyl-4-methylsulfonylanilino)butanenitrile
CID 63223014
4-amino-3-[ethyl(propyl)amino]-N,N-dimethylbenzenesulfonamide
CID 82899326
3-amino-4-(2-cyanopyrrol-1-yl)-N,N-dimethylbenzenesulfonamide
CID 114649938
3-amino-N,N-bis(cyanomethyl)-4,5-dimethylbenzenesulfonamide
CID 29277771
4-amino-3-[cyclopropylmethyl(propyl)amino]-N,N-dimethylbenzenesulfonamide
CID 82899998
3-amino-N-(4-cyanophenyl)-N,4-dimethylbenzenesulfonamide
CID 62982630
4-amino-3-hydroxy-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 3024163
3-amino-4-[cyanomethyl(methyl)amino]benzoic acid
CID 63117517

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[bis(cyanomethyl)amino]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-amino-4-[bis(cyanomethyl)amino]-N,N-dimethylbenzenesulfonamide (CID 43162677) is 3-amino-4-[bis(cyanomethyl)amino]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-amino-4-[bis(cyanomethyl)amino]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-amino-4-[bis(cyanomethyl)amino]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(N(CC#N)CC#N)c(N)c1.
What is the InChIKey of 3-amino-4-[bis(cyanomethyl)amino]-N,N-dimethylbenzenesulfonamide?
The InChIKey is KBWPIMGPKCFUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2S/c1-16(2)20(18,19)10-3-4-12(11(15)9-10)17(7-5-13)8-6-14/h3-4,9H,7-8,15H2,1-2H3.
What are the key properties of 3-amino-4-[bis(cyanomethyl)amino]-N,N-dimethylbenzenesulfonamide?
3-amino-4-[bis(cyanomethyl)amino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 293.35 g/mol, XLogP of 0.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[bis(cyanomethyl)amino]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 43162677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).