N-(cyanomethyl)-4-iodo-N-methylbenzenesulfonamide

C9H9IN2O2S — CID 3870406

IUPACN-(cyanomethyl)-4-iodo-N-methylbenzenesulfonamide
SMILESCN(CC#N)S(=O)(=O)c1ccc(I)cc1
InChIInChI=1S/C9H9IN2O2S/c1-12(7-6-11)15(13,14)9-4-2-8(10)3-5-9/h2-5H,7H2,1H3
InChIKeyYSIDDGLAQUTOLZ-UHFFFAOYSA-N
MW336.15 g/mol
LogP1.44
Rot. Bonds3

About N-(cyanomethyl)-4-iodo-N-methylbenzenesulfonamide

N-(cyanomethyl)-4-iodo-N-methylbenzenesulfonamide (PubChem CID 3870406) has the molecular formula C9H9IN2O2S and a molecular weight of 336.15 g/mol. Its IUPAC name is N-(cyanomethyl)-4-iodo-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(cyanomethyl)-4-iodo-N-methylbenzenesulfonamide
PubChem CID3870406
Molecular FormulaC9H9IN2O2S
Molecular Weight336.15 g/mol
Exact Mass335.94
IUPAC NameN-(cyanomethyl)-4-iodo-N-methylbenzenesulfonamide
SMILESCN(CC#N)S(=O)(=O)c1ccc(I)cc1
InChIInChI=1S/C9H9IN2O2S/c1-12(7-6-11)15(13,14)9-4-2-8(10)3-5-9/h2-5H,7H2,1H3
InChIKeyYSIDDGLAQUTOLZ-UHFFFAOYSA-N
XLogP1.44
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.15
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze N-(cyanomethyl)-4-iodo-N-methylbenzenesulfonamide 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,N-Diethylbenzenesulfonamide
CID 74367
n,n-Dibutylbenzenesulfonamide
CID 220596
N,N-Dimethylbenzenesulfonamide
CID 84423
Benzenesulfonamide, N,N-bis(2-cyanoethyl)-
CID 101352
1-(Phenylsulfonyl)aziridine
CID 25141
N,N-diethyl-4-fluorobenzenesulfonamide
CID 669059
N-butyl-N-ethylbenzenesulfonamide
CID 2164635
N-(2-Diethylamino-ethyl)-4-iodo-benzenesulfonamide
CID 10833752
N-[bis(diisopropylamino)-lambda~4~-sulfanylidene]benzenesulfonamide
CID 2830960
3-fluoro-N,N-dimethylbenzenesulfonamide
CID 60639836
N,N-dimethylbenzenesulfonoimidamide
CID 12509544
2-fluoro-N,N-dimethylbenzene-1-sulfonamide
CID 5088126

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-4-iodo-N-methylbenzenesulfonamide?
The IUPAC name of N-(cyanomethyl)-4-iodo-N-methylbenzenesulfonamide (CID 3870406) is N-(cyanomethyl)-4-iodo-N-methylbenzenesulfonamide.
What is the SMILES notation for N-(cyanomethyl)-4-iodo-N-methylbenzenesulfonamide?
The canonical SMILES for N-(cyanomethyl)-4-iodo-N-methylbenzenesulfonamide is CN(CC#N)S(=O)(=O)c1ccc(I)cc1.
What is the InChIKey of N-(cyanomethyl)-4-iodo-N-methylbenzenesulfonamide?
The InChIKey is YSIDDGLAQUTOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9IN2O2S/c1-12(7-6-11)15(13,14)9-4-2-8(10)3-5-9/h2-5H,7H2,1H3.
What are the key properties of N-(cyanomethyl)-4-iodo-N-methylbenzenesulfonamide?
N-(cyanomethyl)-4-iodo-N-methylbenzenesulfonamide has a molecular weight of 336.15 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-4-iodo-N-methylbenzenesulfonamide is sourced from PubChem (CID 3870406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).