4-chloro-N-(1-cyanocyclopropyl)-3-nitrobenzenesulfonamide

C10H8ClN3O4S — CID 169258111

IUPAC4-chloro-N-(1-cyanocyclopropyl)-3-nitrobenzenesulfonamide
SMILESN#CC1(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C10H8ClN3O4S/c11-8-2-1-7(5-9(8)14(15)16)19(17,18)13-10(6-12)3-4-10/h1-2,5,13H,3-4H2
InChIKeyXHTKJZRPJGYZAI-UHFFFAOYSA-N
MW301.71 g/mol
LogP1.58
Rot. Bonds4

About 4-chloro-N-(1-cyanocyclopropyl)-3-nitrobenzenesulfonamide

4-chloro-N-(1-cyanocyclopropyl)-3-nitrobenzenesulfonamide (PubChem CID 169258111) has the molecular formula C10H8ClN3O4S and a molecular weight of 301.71 g/mol. Its IUPAC name is 4-chloro-N-(1-cyanocyclopropyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(1-cyanocyclopropyl)-3-nitrobenzenesulfonamide
PubChem CID169258111
Molecular FormulaC10H8ClN3O4S
Molecular Weight301.71 g/mol
Exact Mass300.99
IUPAC Name4-chloro-N-(1-cyanocyclopropyl)-3-nitrobenzenesulfonamide
SMILESN#CC1(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C10H8ClN3O4S/c11-8-2-1-7(5-9(8)14(15)16)19(17,18)13-10(6-12)3-4-10/h1-2,5,13H,3-4H2
InChIKeyXHTKJZRPJGYZAI-UHFFFAOYSA-N
XLogP1.58
TPSA113.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.71
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(1-cyanocyclopropyl)-3-nitro-4-thiophen-3-ylbenzenesulfonamide
CID 90101260
4-chloro-N-(1-cyanocyclobutyl)-3-nitrobenzamide
CID 61217403
4-chloro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-nitrobenzenesulfonamide
CID 115454532
4-chloro-N-(1-cyanocyclohexyl)-3-nitrobenzamide
CID 78805852
4-chloro-N-(4-chlorophenyl)-3-nitrobenzenesulfonamide
CID 2888137
4-chloro-N-(2-chloroethyl)-3-nitrobenzenesulfonamide
CID 61288897
4-chloro-3-nitro-N-piperidin-1-ylbenzenesulfonamide
CID 83014231
potassium 4-chloro-3-nitrobenzenesulfonic acid
CID 54600427
4-chloro-N-(3-methylbutan-2-yl)-3-nitrobenzenesulfonamide
CID 43089665
N-(3-aminocyclobutyl)-4-chloro-3-nitrobenzenesulfonamide
CID 43597673
4-chloro-3-nitro-N'-(2,4,6-trichlorophenyl)benzenesulfonohydrazide
CID 42993401
2-chloro-N-(1-cyanocyclobutyl)quinoline-6-sulfonamide
CID 61217952

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(1-cyanocyclopropyl)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-chloro-N-(1-cyanocyclopropyl)-3-nitrobenzenesulfonamide (CID 169258111) is 4-chloro-N-(1-cyanocyclopropyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(1-cyanocyclopropyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-chloro-N-(1-cyanocyclopropyl)-3-nitrobenzenesulfonamide is N#CC1(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of 4-chloro-N-(1-cyanocyclopropyl)-3-nitrobenzenesulfonamide?
The InChIKey is XHTKJZRPJGYZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3O4S/c11-8-2-1-7(5-9(8)14(15)16)19(17,18)13-10(6-12)3-4-10/h1-2,5,13H,3-4H2.
What are the key properties of 4-chloro-N-(1-cyanocyclopropyl)-3-nitrobenzenesulfonamide?
4-chloro-N-(1-cyanocyclopropyl)-3-nitrobenzenesulfonamide has a molecular weight of 301.71 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(1-cyanocyclopropyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 169258111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).