N-(2-cyanoethyl)-N-ethyl-5-hydrazinyl-4-nitrothiophene-2-sulfonamide

C9H13N5O4S2 — CID 80741805

IUPACN-(2-cyanoethyl)-N-ethyl-5-hydrazinyl-4-nitrothiophene-2-sulfonamide
SMILESCCN(CCC#N)S(=O)(=O)c1cc([N+](=O)[O-])c(NN)s1
InChIInChI=1S/C9H13N5O4S2/c1-2-13(5-3-4-10)20(17,18)8-6-7(14(15)16)9(12-11)19-8/h6,12H,2-3,5,11H2,1H3
InChIKeyWJNHHWFRKKJDOT-UHFFFAOYSA-N
MW319.37 g/mol
LogP0.87
Rot. Bonds7

About N-(2-cyanoethyl)-N-ethyl-5-hydrazinyl-4-nitrothiophene-2-sulfonamide

N-(2-cyanoethyl)-N-ethyl-5-hydrazinyl-4-nitrothiophene-2-sulfonamide (PubChem CID 80741805) has the molecular formula C9H13N5O4S2 and a molecular weight of 319.37 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-ethyl-5-hydrazinyl-4-nitrothiophene-2-sulfonamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-ethyl-5-hydrazinyl-4-nitrothiophene-2-sulfonamide
PubChem CID80741805
Molecular FormulaC9H13N5O4S2
Molecular Weight319.37 g/mol
Exact Mass319.04
IUPAC NameN-(2-cyanoethyl)-N-ethyl-5-hydrazinyl-4-nitrothiophene-2-sulfonamide
SMILESCCN(CCC#N)S(=O)(=O)c1cc([N+](=O)[O-])c(NN)s1
InChIInChI=1S/C9H13N5O4S2/c1-2-13(5-3-4-10)20(17,18)8-6-7(14(15)16)9(12-11)19-8/h6,12H,2-3,5,11H2,1H3
InChIKeyWJNHHWFRKKJDOT-UHFFFAOYSA-N
XLogP0.87
TPSA142.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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-ethyl-5-(ethylamino)-4-nitro-N-propylthiophene-2-sulfonamide
CID 80746350
5-amino-N-(2-cyanoethyl)-N-ethyl-2-nitrobenzenesulfonamide
CID 62157569
N-(2-cyanoethyl)-N-ethyl-4-(methylamino)-2-nitrobenzenesulfonamide
CID 62157752
5-amino-N-ethyl-4-nitro-N-propylthiophene-2-sulfonamide
CID 80746267
N-(2-cyanoethyl)-N-ethyl-3-fluoro-4-nitrobenzenesulfonamide
CID 82839672
5-hydrazinyl-N-(2-hydroxypropyl)-N-methyl-4-nitrothiophene-2-sulfonamide
CID 80741936
5-bromo-N-(2-cyanoethyl)-N-ethyl-4-methylthiophene-2-sulfonamide
CID 71975650
N-(cyclopropylmethyl)-N-ethyl-5-(methylamino)-4-nitrothiophene-2-sulfonamide
CID 80746371
5-hydrazinyl-N-methyl-4-nitro-N-(thiolan-3-yl)thiophene-2-sulfonamide
CID 80741598
N-(2-hydroxyethyl)-N-methyl-5-(methylamino)-4-nitrothiophene-2-sulfonamide
CID 80746275
5-amino-N-ethyl-N-(2-methylpropyl)-4-nitrothiophene-2-sulfonamide
CID 80746593
5-hydrazinyl-N-(3-methylbutan-2-yl)-4-nitrothiophene-2-sulfonamide
CID 80741993

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-ethyl-5-hydrazinyl-4-nitrothiophene-2-sulfonamide?
The IUPAC name of N-(2-cyanoethyl)-N-ethyl-5-hydrazinyl-4-nitrothiophene-2-sulfonamide (CID 80741805) is N-(2-cyanoethyl)-N-ethyl-5-hydrazinyl-4-nitrothiophene-2-sulfonamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-ethyl-5-hydrazinyl-4-nitrothiophene-2-sulfonamide?
The canonical SMILES for N-(2-cyanoethyl)-N-ethyl-5-hydrazinyl-4-nitrothiophene-2-sulfonamide is CCN(CCC#N)S(=O)(=O)c1cc([N+](=O)[O-])c(NN)s1.
What is the InChIKey of N-(2-cyanoethyl)-N-ethyl-5-hydrazinyl-4-nitrothiophene-2-sulfonamide?
The InChIKey is WJNHHWFRKKJDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O4S2/c1-2-13(5-3-4-10)20(17,18)8-6-7(14(15)16)9(12-11)19-8/h6,12H,2-3,5,11H2,1H3.
What are the key properties of N-(2-cyanoethyl)-N-ethyl-5-hydrazinyl-4-nitrothiophene-2-sulfonamide?
N-(2-cyanoethyl)-N-ethyl-5-hydrazinyl-4-nitrothiophene-2-sulfonamide has a molecular weight of 319.37 g/mol, XLogP of 0.87, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-ethyl-5-hydrazinyl-4-nitrothiophene-2-sulfonamide is sourced from PubChem (CID 80741805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).