3-amino-N,N-bis(cyanomethyl)-4,5-dimethylbenzenesulfonamide

C12H14N4O2S — CID 29277771

IUPAC3-amino-N,N-bis(cyanomethyl)-4,5-dimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(CC#N)CC#N)cc(N)c1C
InChIInChI=1S/C12H14N4O2S/c1-9-7-11(8-12(15)10(9)2)19(17,18)16(5-3-13)6-4-14/h7-8H,5-6,15H2,1-2H3
InChIKeyXHJVYDDEVDBWHC-UHFFFAOYSA-N
MW278.34 g/mol
LogP0.92
Rot. Bonds4

About 3-amino-N,N-bis(cyanomethyl)-4,5-dimethylbenzenesulfonamide

3-amino-N,N-bis(cyanomethyl)-4,5-dimethylbenzenesulfonamide (PubChem CID 29277771) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is 3-amino-N,N-bis(cyanomethyl)-4,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N,N-bis(cyanomethyl)-4,5-dimethylbenzenesulfonamide
PubChem CID29277771
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Name3-amino-N,N-bis(cyanomethyl)-4,5-dimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(CC#N)CC#N)cc(N)c1C
InChIInChI=1S/C12H14N4O2S/c1-9-7-11(8-12(15)10(9)2)19(17,18)16(5-3-13)6-4-14/h7-8H,5-6,15H2,1-2H3
InChIKeyXHJVYDDEVDBWHC-UHFFFAOYSA-N
XLogP0.92
TPSA110.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-(2-cyanoethyl)-4,5-dimethyl-N-(2-methylpropyl)benzenesulfonamide
CID 61138618
3-amino-4,5-dimethyl-N,N-bis(2-methylpropyl)benzenesulfonamide
CID 43587373
3-amino-N-(1-cyanopropan-2-yl)-N,4,5-trimethylbenzenesulfonamide
CID 55174714
3-amino-N-ethyl-4,5-dimethyl-N-propylbenzenesulfonamide
CID 43268301
3-amino-N-(2-cyanoethyl)-N-cyclopropyl-4,5-dimethylbenzenesulfonamide
CID 61126052
2-[(3-amino-4,5-dimethylphenyl)sulfonyl-ethylamino]-N,N-dimethylacetamide
CID 43587581
2-[(3-amino-4,5-dimethylphenyl)sulfonyl-ethylamino]-N-ethylacetamide
CID 61114656
3-amino-N-[3-(dimethylamino)propyl]-N,4,5-trimethylbenzenesulfonamide
CID 63695661
3-amino-N-(2-cyanoethyl)-5-fluoro-4-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 116791637
3-amino-4,5-dimethyl-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
CID 61116631
2-[2-amino-N-(cyanomethyl)-4-methylsulfonylanilino]acetonitrile
CID 43382624
3-amino-N-cyclopropyl-N-(2-hydroxyethyl)-4,5-dimethylbenzenesulfonamide
CID 43577817

Frequently Asked Questions

What is the IUPAC name of 3-amino-N,N-bis(cyanomethyl)-4,5-dimethylbenzenesulfonamide?
The IUPAC name of 3-amino-N,N-bis(cyanomethyl)-4,5-dimethylbenzenesulfonamide (CID 29277771) is 3-amino-N,N-bis(cyanomethyl)-4,5-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N,N-bis(cyanomethyl)-4,5-dimethylbenzenesulfonamide?
The canonical SMILES for 3-amino-N,N-bis(cyanomethyl)-4,5-dimethylbenzenesulfonamide is Cc1cc(S(=O)(=O)N(CC#N)CC#N)cc(N)c1C.
What is the InChIKey of 3-amino-N,N-bis(cyanomethyl)-4,5-dimethylbenzenesulfonamide?
The InChIKey is XHJVYDDEVDBWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-9-7-11(8-12(15)10(9)2)19(17,18)16(5-3-13)6-4-14/h7-8H,5-6,15H2,1-2H3.
What are the key properties of 3-amino-N,N-bis(cyanomethyl)-4,5-dimethylbenzenesulfonamide?
3-amino-N,N-bis(cyanomethyl)-4,5-dimethylbenzenesulfonamide has a molecular weight of 278.34 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N,N-bis(cyanomethyl)-4,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 29277771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).