5-amino-N-(2-cyanoethyl)-N-ethyl-2-nitrobenzenesulfonamide

C11H14N4O4S — CID 62157569

IUPAC5-amino-N-(2-cyanoethyl)-N-ethyl-2-nitrobenzenesulfonamide
SMILESCCN(CCC#N)S(=O)(=O)c1cc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H14N4O4S/c1-2-14(7-3-6-12)20(18,19)11-8-9(13)4-5-10(11)15(16)17/h4-5,8H,2-3,7,13H2,1H3
InChIKeyMIZYVPBJYVMUOK-UHFFFAOYSA-N
MW298.32 g/mol
LogP1.10
Rot. Bonds6

About 5-amino-N-(2-cyanoethyl)-N-ethyl-2-nitrobenzenesulfonamide

5-amino-N-(2-cyanoethyl)-N-ethyl-2-nitrobenzenesulfonamide (PubChem CID 62157569) has the molecular formula C11H14N4O4S and a molecular weight of 298.32 g/mol. Its IUPAC name is 5-amino-N-(2-cyanoethyl)-N-ethyl-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name5-amino-N-(2-cyanoethyl)-N-ethyl-2-nitrobenzenesulfonamide
PubChem CID62157569
Molecular FormulaC11H14N4O4S
Molecular Weight298.32 g/mol
Exact Mass298.07
IUPAC Name5-amino-N-(2-cyanoethyl)-N-ethyl-2-nitrobenzenesulfonamide
SMILESCCN(CCC#N)S(=O)(=O)c1cc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H14N4O4S/c1-2-14(7-3-6-12)20(18,19)11-8-9(13)4-5-10(11)15(16)17/h4-5,8H,2-3,7,13H2,1H3
InChIKeyMIZYVPBJYVMUOK-UHFFFAOYSA-N
XLogP1.10
TPSA130.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 51.10
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

N-(2-cyanoethyl)-N-ethyl-3-fluoro-4-nitrobenzenesulfonamide
CID 82839672
5-amino-N-ethyl-2-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 62145688
4-amino-2-chloro-N-(2-cyanoethyl)-N-ethylbenzenesulfonamide
CID 61138325
N-(2-cyanoethyl)-N-ethyl-4-(methylamino)-2-nitrobenzenesulfonamide
CID 62157752
5-amino-N,N-bis(2-cyanoethyl)-2-fluorobenzenesulfonamide
CID 61140977
5-amino-N-(cyclopropylmethyl)-2-nitro-N-propylbenzenesulfonamide
CID 62159096
N-(2-cyanoethyl)-N-ethyl-5-hydrazinyl-4-nitrothiophene-2-sulfonamide
CID 80741805
2-amino-4-chloro-N-(2-cyanoethyl)-N-ethylbenzenesulfonamide
CID 61140226
5-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide
CID 107485920
4-amino-N-(2-ethoxyethyl)-N-ethyl-2-nitrobenzenesulfonamide
CID 63691664
5-amino-N-(2-ethoxyethyl)-N-methyl-2-nitrobenzenesulfonamide
CID 81061940
N-(2-cyanoethyl)-N-ethyl-2-fluoro-5-methylsulfonylbenzenesulfonamide
CID 61046290

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(2-cyanoethyl)-N-ethyl-2-nitrobenzenesulfonamide?
The IUPAC name of 5-amino-N-(2-cyanoethyl)-N-ethyl-2-nitrobenzenesulfonamide (CID 62157569) is 5-amino-N-(2-cyanoethyl)-N-ethyl-2-nitrobenzenesulfonamide.
What is the SMILES notation for 5-amino-N-(2-cyanoethyl)-N-ethyl-2-nitrobenzenesulfonamide?
The canonical SMILES for 5-amino-N-(2-cyanoethyl)-N-ethyl-2-nitrobenzenesulfonamide is CCN(CCC#N)S(=O)(=O)c1cc(N)ccc1[N+](=O)[O-].
What is the InChIKey of 5-amino-N-(2-cyanoethyl)-N-ethyl-2-nitrobenzenesulfonamide?
The InChIKey is MIZYVPBJYVMUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O4S/c1-2-14(7-3-6-12)20(18,19)11-8-9(13)4-5-10(11)15(16)17/h4-5,8H,2-3,7,13H2,1H3.
What are the key properties of 5-amino-N-(2-cyanoethyl)-N-ethyl-2-nitrobenzenesulfonamide?
5-amino-N-(2-cyanoethyl)-N-ethyl-2-nitrobenzenesulfonamide has a molecular weight of 298.32 g/mol, XLogP of 1.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(2-cyanoethyl)-N-ethyl-2-nitrobenzenesulfonamide is sourced from PubChem (CID 62157569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).