N-(1-cyanopropyl)-4-methyl-3-nitrobenzenesulfonamide

C11H13N3O4S — CID 61124056

IUPACN-(1-cyanopropyl)-4-methyl-3-nitrobenzenesulfonamide
SMILESCCC(C#N)NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13N3O4S/c1-3-9(7-12)13-19(17,18)10-5-4-8(2)11(6-10)14(15)16/h4-6,9,13H,3H2,1-2H3
InChIKeyCZARKHSEZZORTR-UHFFFAOYSA-N
MW283.31 g/mol
LogP1.48
Rot. Bonds5

About N-(1-cyanopropyl)-4-methyl-3-nitrobenzenesulfonamide

N-(1-cyanopropyl)-4-methyl-3-nitrobenzenesulfonamide (PubChem CID 61124056) has the molecular formula C11H13N3O4S and a molecular weight of 283.31 g/mol. Its IUPAC name is N-(1-cyanopropyl)-4-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(1-cyanopropyl)-4-methyl-3-nitrobenzenesulfonamide
PubChem CID61124056
Molecular FormulaC11H13N3O4S
Molecular Weight283.31 g/mol
Exact Mass283.06
IUPAC NameN-(1-cyanopropyl)-4-methyl-3-nitrobenzenesulfonamide
SMILESCCC(C#N)NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13N3O4S/c1-3-9(7-12)13-19(17,18)10-5-4-8(2)11(6-10)14(15)16/h4-6,9,13H,3H2,1-2H3
InChIKeyCZARKHSEZZORTR-UHFFFAOYSA-N
XLogP1.48
TPSA113.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 51.48
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'}

Analyze N-(1-cyanopropyl)-4-methyl-3-nitrobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1-cyanobutan-2-yl)-4-methyl-3-nitrobenzenesulfonamide
CID 62647076
3-chloro-N-(1-cyanopropyl)-4-methyl-5-nitrobenzenesulfonamide
CID 61124058
N-(1-cyanopropyl)-2-methyl-6-nitrobenzenesulfonamide
CID 61123846
4-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 2836744
N-[(2R)-1-aminopropan-2-yl]-4-methyl-3-nitrobenzenesulfonamide
CID 104873342
3,4-dichloro-N-(1-cyanopropyl)benzenesulfonamide
CID 61123449
N-(2-aminobutyl)-4-methyl-3-nitrobenzenesulfonamide
CID 63731169
4-(1-cyanopropylsulfamoyl)benzenesulfonyl fluoride
CID 126819584
4-methyl-3-nitro-N-prop-2-ynylbenzenesulfonamide
CID 9356117
N-butyl-4-methyl-3-nitrobenzenesulfonamide
CID 2836737
4-methyl-3-nitro-N-[(1R)-1-phenylethyl]benzenesulfonamide
CID 7322854
N-(1-cyanobutyl)-4-nitrobenzenesulfonamide
CID 61122661

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanopropyl)-4-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-(1-cyanopropyl)-4-methyl-3-nitrobenzenesulfonamide (CID 61124056) is N-(1-cyanopropyl)-4-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(1-cyanopropyl)-4-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(1-cyanopropyl)-4-methyl-3-nitrobenzenesulfonamide is CCC(C#N)NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of N-(1-cyanopropyl)-4-methyl-3-nitrobenzenesulfonamide?
The InChIKey is CZARKHSEZZORTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4S/c1-3-9(7-12)13-19(17,18)10-5-4-8(2)11(6-10)14(15)16/h4-6,9,13H,3H2,1-2H3.
What are the key properties of N-(1-cyanopropyl)-4-methyl-3-nitrobenzenesulfonamide?
N-(1-cyanopropyl)-4-methyl-3-nitrobenzenesulfonamide has a molecular weight of 283.31 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanopropyl)-4-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 61124056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).