N-(1-cyanocyclopropyl)-3-nitro-4-thiophen-3-ylbenzenesulfonamide

C14H11N3O4S2 — CID 90101260

IUPACN-(1-cyanocyclopropyl)-3-nitro-4-thiophen-3-ylbenzenesulfonamide
SMILESN#CC1(NS(=O)(=O)c2ccc(-c3ccsc3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C14H11N3O4S2/c15-9-14(4-5-14)16-23(20,21)11-1-2-12(10-3-6-22-8-10)13(7-11)17(18)19/h1-3,6-8,16H,4-5H2
InChIKeyXWHYVIHOSHOHOD-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.66
Rot. Bonds5

About N-(1-cyanocyclopropyl)-3-nitro-4-thiophen-3-ylbenzenesulfonamide

N-(1-cyanocyclopropyl)-3-nitro-4-thiophen-3-ylbenzenesulfonamide (PubChem CID 90101260) has the molecular formula C14H11N3O4S2 and a molecular weight of 349.39 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-3-nitro-4-thiophen-3-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1-cyanocyclopropyl)-3-nitro-4-thiophen-3-ylbenzenesulfonamide
PubChem CID90101260
Molecular FormulaC14H11N3O4S2
Molecular Weight349.39 g/mol
Exact Mass349.02
IUPAC NameN-(1-cyanocyclopropyl)-3-nitro-4-thiophen-3-ylbenzenesulfonamide
SMILESN#CC1(NS(=O)(=O)c2ccc(-c3ccsc3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C14H11N3O4S2/c15-9-14(4-5-14)16-23(20,21)11-1-2-12(10-3-6-22-8-10)13(7-11)17(18)19/h1-3,6-8,16H,4-5H2
InChIKeyXWHYVIHOSHOHOD-UHFFFAOYSA-N
XLogP2.66
TPSA113.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.66
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

4-chloro-N-(1-cyanocyclopropyl)-3-nitrobenzenesulfonamide
CID 169258111
1-(3-nitro-4-thiophen-3-ylphenyl)ethanamine
CID 126539505
N-(1-cyanocyclopropyl)-4-oxo-3,9-dihydropyrimido[4,5-b]indole-7-sulfonamide
CID 171460827
4-bromo-N-(3-cyanothiolan-3-yl)-3-fluorobenzenesulfonamide
CID 113431194
N-(1-cyanocyclopropyl)-6-(trifluoromethyl)pyridine-3-sulfonamide
CID 84599411
3-bromo-N-(1-cyanocyclooctyl)benzenesulfonamide
CID 61124967
(NZ)-2-methyl-N-[1-(3-nitro-4-thiophen-3-ylphenyl)ethylidene]propane-2-sulfinamide
CID 126539506
2-chloro-N-(1-cyanocyclobutyl)quinoline-6-sulfonamide
CID 61217952
N-(1-cyanocyclopropyl)-4-(3-fluorophenoxy)benzenesulfonamide
CID 100631339
2-nitrobicyclo[2.2.0]hexa-1,3,5-triene;sulfuric acid
CID 174452895
2-nitro-3-thiophen-3-ylthiophene
CID 901431
5-methylsulfonyl-2-thiophen-3-ylbenzaldehyde
CID 143013427

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopropyl)-3-nitro-4-thiophen-3-ylbenzenesulfonamide?
The IUPAC name of N-(1-cyanocyclopropyl)-3-nitro-4-thiophen-3-ylbenzenesulfonamide (CID 90101260) is N-(1-cyanocyclopropyl)-3-nitro-4-thiophen-3-ylbenzenesulfonamide.
What is the SMILES notation for N-(1-cyanocyclopropyl)-3-nitro-4-thiophen-3-ylbenzenesulfonamide?
The canonical SMILES for N-(1-cyanocyclopropyl)-3-nitro-4-thiophen-3-ylbenzenesulfonamide is N#CC1(NS(=O)(=O)c2ccc(-c3ccsc3)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of N-(1-cyanocyclopropyl)-3-nitro-4-thiophen-3-ylbenzenesulfonamide?
The InChIKey is XWHYVIHOSHOHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O4S2/c15-9-14(4-5-14)16-23(20,21)11-1-2-12(10-3-6-22-8-10)13(7-11)17(18)19/h1-3,6-8,16H,4-5H2.
What are the key properties of N-(1-cyanocyclopropyl)-3-nitro-4-thiophen-3-ylbenzenesulfonamide?
N-(1-cyanocyclopropyl)-3-nitro-4-thiophen-3-ylbenzenesulfonamide has a molecular weight of 349.39 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclopropyl)-3-nitro-4-thiophen-3-ylbenzenesulfonamide is sourced from PubChem (CID 90101260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).