N-(1-cyanobutyl)-4-nitrobenzenesulfonamide

C11H13N3O4S — CID 61122661

IUPACN-(1-cyanobutyl)-4-nitrobenzenesulfonamide
SMILESCCCC(C#N)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H13N3O4S/c1-2-3-9(8-12)13-19(17,18)11-6-4-10(5-7-11)14(15)16/h4-7,9,13H,2-3H2,1H3
InChIKeyPDEOBHZCKWMPIE-UHFFFAOYSA-N
MW283.31 g/mol
LogP1.57
Rot. Bonds6

About N-(1-cyanobutyl)-4-nitrobenzenesulfonamide

N-(1-cyanobutyl)-4-nitrobenzenesulfonamide (PubChem CID 61122661) has the molecular formula C11H13N3O4S and a molecular weight of 283.31 g/mol. Its IUPAC name is N-(1-cyanobutyl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(1-cyanobutyl)-4-nitrobenzenesulfonamide
PubChem CID61122661
Molecular FormulaC11H13N3O4S
Molecular Weight283.31 g/mol
Exact Mass283.06
IUPAC NameN-(1-cyanobutyl)-4-nitrobenzenesulfonamide
SMILESCCCC(C#N)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H13N3O4S/c1-2-3-9(8-12)13-19(17,18)11-6-4-10(5-7-11)14(15)16/h4-7,9,13H,2-3H2,1H3
InChIKeyPDEOBHZCKWMPIE-UHFFFAOYSA-N
XLogP1.57
TPSA113.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 51.57
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

4-bromo-N-(1-cyanobutyl)benzenesulfonamide
CID 61123069
4-nitro-N-pentan-3-ylbenzenesulfonamide
CID 885109
N-(1-cyanoethyl)-4-nitrobenzenesulfonamide
CID 61122442
N-[1-(1-adamantyl)butyl]-4-nitrobenzenesulfonamide
CID 22201429
N-(1-cyanobutyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 61124454
N-(1-cyanobutyl)-1H-pyrazole-4-sulfonamide
CID 61123860
N-(1-aminohexan-2-yl)-4-nitrobenzenesulfonamide;hydrochloride
CID 86813393
5-cyano-N-(1-cyanobutyl)thiophene-2-sulfonamide
CID 106266731
N-[cyano-(4-nitrophenyl)methyl]-4-methylbenzenesulfonamide
CID 44521252
N-(1-hydroxybutan-2-yl)-4-(4-nitrophenyl)benzenesulfonamide
CID 110454194
N-(1-cyanopropyl)-4-methyl-3-nitrobenzenesulfonamide
CID 61124056
4-(1-cyanopropylsulfamoyl)benzenesulfonyl fluoride
CID 126819584

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanobutyl)-4-nitrobenzenesulfonamide?
The IUPAC name of N-(1-cyanobutyl)-4-nitrobenzenesulfonamide (CID 61122661) is N-(1-cyanobutyl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(1-cyanobutyl)-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(1-cyanobutyl)-4-nitrobenzenesulfonamide is CCCC(C#N)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(1-cyanobutyl)-4-nitrobenzenesulfonamide?
The InChIKey is PDEOBHZCKWMPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4S/c1-2-3-9(8-12)13-19(17,18)11-6-4-10(5-7-11)14(15)16/h4-7,9,13H,2-3H2,1H3.
What are the key properties of N-(1-cyanobutyl)-4-nitrobenzenesulfonamide?
N-(1-cyanobutyl)-4-nitrobenzenesulfonamide has a molecular weight of 283.31 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanobutyl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 61122661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).