3-amino-N-(2-cyanoethyl)-N-methyl-2-nitrobenzenesulfonamide

C10H12N4O4S — CID 112675251

IUPAC3-amino-N-(2-cyanoethyl)-N-methyl-2-nitrobenzenesulfonamide
SMILESCN(CCC#N)S(=O)(=O)c1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C10H12N4O4S/c1-13(7-3-6-11)19(17,18)9-5-2-4-8(12)10(9)14(15)16/h2,4-5H,3,7,12H2,1H3
InChIKeyIGVLBNOEPFEPNP-UHFFFAOYSA-N
MW284.30 g/mol
LogP0.71
Rot. Bonds5

About 3-amino-N-(2-cyanoethyl)-N-methyl-2-nitrobenzenesulfonamide

3-amino-N-(2-cyanoethyl)-N-methyl-2-nitrobenzenesulfonamide (PubChem CID 112675251) has the molecular formula C10H12N4O4S and a molecular weight of 284.30 g/mol. Its IUPAC name is 3-amino-N-(2-cyanoethyl)-N-methyl-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(2-cyanoethyl)-N-methyl-2-nitrobenzenesulfonamide
PubChem CID112675251
Molecular FormulaC10H12N4O4S
Molecular Weight284.30 g/mol
Exact Mass284.06
IUPAC Name3-amino-N-(2-cyanoethyl)-N-methyl-2-nitrobenzenesulfonamide
SMILESCN(CCC#N)S(=O)(=O)c1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C10H12N4O4S/c1-13(7-3-6-11)19(17,18)9-5-2-4-8(12)10(9)14(15)16/h2,4-5H,3,7,12H2,1H3
InChIKeyIGVLBNOEPFEPNP-UHFFFAOYSA-N
XLogP0.71
TPSA130.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.30
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-methyl-N-(2-methylsulfanylethyl)-2-nitrobenzenesulfonamide
CID 112675350
3-amino-N-(2-cyanopropyl)-N-methyl-2-nitrobenzenesulfonamide
CID 115993477
3-amino-N-(2,2-dimethylpropyl)-N-methyl-2-nitrobenzenesulfonamide
CID 115993546
3-amino-N-(3-methoxypropyl)-N-methyl-2-nitrobenzenesulfonamide
CID 115993611
3-amino-N-(cyclopropylmethyl)-N-methyl-2-nitrobenzenesulfonamide
CID 112675324
N-(2-cyanoethyl)-2-hydrazinyl-N-methyl-5-nitrobenzenesulfonamide
CID 43325252
3-amino-N-cyclopropyl-N-methyl-2-nitrobenzenesulfonamide
CID 112675309
N-ethyl-N-methyl-3-(methylamino)-2-nitrobenzenesulfonamide
CID 112675307
N-(2-hydroxyethyl)-N-methyl-3-(methylamino)-2-nitrobenzenesulfonamide
CID 112675323
N-(2-cyanoethyl)-4-fluoro-N-methyl-2-nitrobenzenesulfonamide
CID 29040571
3-amino-N-methyl-N-(1-methylsulfanylbutan-2-yl)-2-nitrobenzenesulfonamide
CID 115993796
N-butyl-3-fluoro-N-methyl-2-nitrobenzenesulfonamide
CID 112686204

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2-cyanoethyl)-N-methyl-2-nitrobenzenesulfonamide?
The IUPAC name of 3-amino-N-(2-cyanoethyl)-N-methyl-2-nitrobenzenesulfonamide (CID 112675251) is 3-amino-N-(2-cyanoethyl)-N-methyl-2-nitrobenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(2-cyanoethyl)-N-methyl-2-nitrobenzenesulfonamide?
The canonical SMILES for 3-amino-N-(2-cyanoethyl)-N-methyl-2-nitrobenzenesulfonamide is CN(CCC#N)S(=O)(=O)c1cccc(N)c1[N+](=O)[O-].
What is the InChIKey of 3-amino-N-(2-cyanoethyl)-N-methyl-2-nitrobenzenesulfonamide?
The InChIKey is IGVLBNOEPFEPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O4S/c1-13(7-3-6-11)19(17,18)9-5-2-4-8(12)10(9)14(15)16/h2,4-5H,3,7,12H2,1H3.
What are the key properties of 3-amino-N-(2-cyanoethyl)-N-methyl-2-nitrobenzenesulfonamide?
3-amino-N-(2-cyanoethyl)-N-methyl-2-nitrobenzenesulfonamide has a molecular weight of 284.30 g/mol, XLogP of 0.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2-cyanoethyl)-N-methyl-2-nitrobenzenesulfonamide is sourced from PubChem (CID 112675251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).