N-cyano-4-nitrobenzenesulfonamide

C7H5N3O4S — CID 100975639

IUPACN-cyano-4-nitrobenzenesulfonamide
SMILESN#CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C7H5N3O4S/c8-5-9-15(13,14)7-3-1-6(2-4-7)10(11)12/h1-4,9H
InChIKeyGZVQCTRCASGYJT-UHFFFAOYSA-N
MW227.20 g/mol
LogP0.35
Rot. Bonds3

About N-cyano-4-nitrobenzenesulfonamide

N-cyano-4-nitrobenzenesulfonamide (PubChem CID 100975639) has the molecular formula C7H5N3O4S and a molecular weight of 227.20 g/mol. Its IUPAC name is N-cyano-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-cyano-4-nitrobenzenesulfonamide
PubChem CID100975639
Molecular FormulaC7H5N3O4S
Molecular Weight227.20 g/mol
Exact Mass227.00
IUPAC NameN-cyano-4-nitrobenzenesulfonamide
SMILESN#CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C7H5N3O4S/c8-5-9-15(13,14)7-3-1-6(2-4-7)10(11)12/h1-4,9H
InChIKeyGZVQCTRCASGYJT-UHFFFAOYSA-N
XLogP0.35
TPSA113.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.20
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', '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

CID 87359197
CID 87359197
N-(2-cyanopropan-2-yl)-4-nitrobenzenesulfonamide
CID 61127910
N-(1-cyanoethyl)-4-nitrobenzenesulfonamide
CID 61122442
N-methoxy-4-nitrobenzenesulfonamide
CID 56777248
4-nitro-N-(2,3,4,5,6-pentamethylphenyl)benzenesulfonamide
CID 101434436
4-nitro-N-[7-[(4-nitrophenyl)sulfonylamino]heptyl]benzenesulfonamide
CID 4258542
[(4-nitrophenyl)sulfonylamino]carbamic acid
CID 170161166
N-(1-cyanobutyl)-4-nitrobenzenesulfonamide
CID 61122661
4-nitrobenzenesulfonic acid
CID 160847002
cesium 4-nitrobenzenesulfonate
CID 101283504
(4-nitrophenyl)sulfonylchloranium
CID 23587686
N-[2-[3,5-bis[2-[(4-nitrophenyl)sulfonylamino]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl]-4-nitrobenzenesulfonamide
CID 101227903

Frequently Asked Questions

What is the IUPAC name of N-cyano-4-nitrobenzenesulfonamide?
The IUPAC name of N-cyano-4-nitrobenzenesulfonamide (CID 100975639) is N-cyano-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-cyano-4-nitrobenzenesulfonamide?
The canonical SMILES for N-cyano-4-nitrobenzenesulfonamide is N#CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-cyano-4-nitrobenzenesulfonamide?
The InChIKey is GZVQCTRCASGYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O4S/c8-5-9-15(13,14)7-3-1-6(2-4-7)10(11)12/h1-4,9H.
What are the key properties of N-cyano-4-nitrobenzenesulfonamide?
N-cyano-4-nitrobenzenesulfonamide has a molecular weight of 227.20 g/mol, XLogP of 0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-4-nitrobenzenesulfonamide is sourced from PubChem (CID 100975639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).