N-(2-cyanoethyl)-N-ethyl-4-(methylamino)-2-nitrobenzenesulfonamide

C12H16N4O4S — CID 62157752

IUPACN-(2-cyanoethyl)-N-ethyl-4-(methylamino)-2-nitrobenzenesulfonamide
SMILESCCN(CCC#N)S(=O)(=O)c1ccc(NC)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N4O4S/c1-3-15(8-4-7-13)21(19,20)12-6-5-10(14-2)9-11(12)16(17)18/h5-6,9,14H,3-4,8H2,1-2H3
InChIKeyZIUMBVMWOTZCOP-UHFFFAOYSA-N
MW312.35 g/mol
LogP1.56
Rot. Bonds7

About N-(2-cyanoethyl)-N-ethyl-4-(methylamino)-2-nitrobenzenesulfonamide

N-(2-cyanoethyl)-N-ethyl-4-(methylamino)-2-nitrobenzenesulfonamide (PubChem CID 62157752) has the molecular formula C12H16N4O4S and a molecular weight of 312.35 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-ethyl-4-(methylamino)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-ethyl-4-(methylamino)-2-nitrobenzenesulfonamide
PubChem CID62157752
Molecular FormulaC12H16N4O4S
Molecular Weight312.35 g/mol
Exact Mass312.09
IUPAC NameN-(2-cyanoethyl)-N-ethyl-4-(methylamino)-2-nitrobenzenesulfonamide
SMILESCCN(CCC#N)S(=O)(=O)c1ccc(NC)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N4O4S/c1-3-15(8-4-7-13)21(19,20)12-6-5-10(14-2)9-11(12)16(17)18/h5-6,9,14H,3-4,8H2,1-2H3
InChIKeyZIUMBVMWOTZCOP-UHFFFAOYSA-N
XLogP1.56
TPSA116.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-ethyl-4-(methylamino)-2-nitrobenzenesulfonamide
CID 113228650
5-amino-N-(2-cyanoethyl)-N-ethyl-2-nitrobenzenesulfonamide
CID 62157569
N-ethyl-4-(ethylamino)-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide
CID 62146185
N-(2-cyanoethyl)-N-ethyl-3-fluoro-4-nitrobenzenesulfonamide
CID 82839672
N-(2-cyanoethyl)-N-ethyl-5-hydrazinyl-4-nitrothiophene-2-sulfonamide
CID 80741805
N-(2-cyanoethyl)-4-fluoro-N-methyl-2-nitrobenzenesulfonamide
CID 29040571
N-ethyl-4-(ethylamino)-N-methyl-2-nitrobenzenesulfonamide
CID 62143928
4-(methylamino)-2-nitro-N-propylbenzenesulfonamide
CID 62148432
2-amino-4-chloro-N-(2-cyanoethyl)-N-ethylbenzenesulfonamide
CID 61140226
4-amino-2-chloro-N-(2-cyanoethyl)-N-ethylbenzenesulfonamide
CID 61138325
4-bromo-N-(2-cyanoethyl)-N-ethyl-2-fluorobenzenesulfonamide
CID 116527494
5-bromo-N-(2-cyanoethyl)-N-ethyl-2-(methylamino)pyridine-3-sulfonamide
CID 62159191

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-ethyl-4-(methylamino)-2-nitrobenzenesulfonamide?
The IUPAC name of N-(2-cyanoethyl)-N-ethyl-4-(methylamino)-2-nitrobenzenesulfonamide (CID 62157752) is N-(2-cyanoethyl)-N-ethyl-4-(methylamino)-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-ethyl-4-(methylamino)-2-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-cyanoethyl)-N-ethyl-4-(methylamino)-2-nitrobenzenesulfonamide is CCN(CCC#N)S(=O)(=O)c1ccc(NC)cc1[N+](=O)[O-].
What is the InChIKey of N-(2-cyanoethyl)-N-ethyl-4-(methylamino)-2-nitrobenzenesulfonamide?
The InChIKey is ZIUMBVMWOTZCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4S/c1-3-15(8-4-7-13)21(19,20)12-6-5-10(14-2)9-11(12)16(17)18/h5-6,9,14H,3-4,8H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-N-ethyl-4-(methylamino)-2-nitrobenzenesulfonamide?
N-(2-cyanoethyl)-N-ethyl-4-(methylamino)-2-nitrobenzenesulfonamide has a molecular weight of 312.35 g/mol, XLogP of 1.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-ethyl-4-(methylamino)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 62157752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).