N-(2-cyanoethyl)-4-iodo-N-(oxolan-2-ylmethyl)benzenesulfonamide

C14H17IN2O3S — CID 23735291

IUPACN-(2-cyanoethyl)-4-iodo-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESN#CCCN(CC1CCCO1)S(=O)(=O)c1ccc(I)cc1
InChIInChI=1S/C14H17IN2O3S/c15-12-4-6-14(7-5-12)21(18,19)17(9-2-8-16)11-13-3-1-10-20-13/h4-7,13H,1-3,9-11H2
InChIKeyGMWUFFKEGKDFSB-UHFFFAOYSA-N
MW420.27 g/mol
LogP2.37
Rot. Bonds6

About N-(2-cyanoethyl)-4-iodo-N-(oxolan-2-ylmethyl)benzenesulfonamide

N-(2-cyanoethyl)-4-iodo-N-(oxolan-2-ylmethyl)benzenesulfonamide (PubChem CID 23735291) has the molecular formula C14H17IN2O3S and a molecular weight of 420.27 g/mol. Its IUPAC name is N-(2-cyanoethyl)-4-iodo-N-(oxolan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-4-iodo-N-(oxolan-2-ylmethyl)benzenesulfonamide
PubChem CID23735291
Molecular FormulaC14H17IN2O3S
Molecular Weight420.27 g/mol
Exact Mass420.00
IUPAC NameN-(2-cyanoethyl)-4-iodo-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESN#CCCN(CC1CCCO1)S(=O)(=O)c1ccc(I)cc1
InChIInChI=1S/C14H17IN2O3S/c15-12-4-6-14(7-5-12)21(18,19)17(9-2-8-16)11-13-3-1-10-20-13/h4-7,13H,1-3,9-11H2
InChIKeyGMWUFFKEGKDFSB-UHFFFAOYSA-N
XLogP2.37
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.27
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-N-(2-cyanoethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3480817
N-(2-cyanoethyl)-4-(2-methylbutan-2-yl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3694274
3-bromo-N-(2-cyanoethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3688495
N-[2-chloro-4-[2-cyanoethyl(oxolan-2-ylmethyl)sulfamoyl]phenyl]acetamide
CID 3783296
N-[2-(dimethylamino)ethyl]-3,4-difluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 131920000
3-cyano-N-ethyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 94198707
4-cyano-N-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 112844129
4-[[(1R)-cyclohex-3-en-1-yl]methyl-[[(2R)-oxolan-2-yl]methyl]sulfamoyl]benzoic acid
CID 1083177
4-N-[(4-chlorophenyl)methyl]-1-N,1-N-diethyl-4-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide
CID 3189851
N-(2-cyanoethyl)-4-iodo-N-phenylbenzenesulfonamide
CID 3721933
4-tert-butyl-N-(furan-2-ylmethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 5224121
4-N-[(4-ethoxyphenyl)methyl]-1-N,1-N-diethyl-4-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide
CID 3189852

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-4-iodo-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The IUPAC name of N-(2-cyanoethyl)-4-iodo-N-(oxolan-2-ylmethyl)benzenesulfonamide (CID 23735291) is N-(2-cyanoethyl)-4-iodo-N-(oxolan-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for N-(2-cyanoethyl)-4-iodo-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for N-(2-cyanoethyl)-4-iodo-N-(oxolan-2-ylmethyl)benzenesulfonamide is N#CCCN(CC1CCCO1)S(=O)(=O)c1ccc(I)cc1.
What is the InChIKey of N-(2-cyanoethyl)-4-iodo-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The InChIKey is GMWUFFKEGKDFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17IN2O3S/c15-12-4-6-14(7-5-12)21(18,19)17(9-2-8-16)11-13-3-1-10-20-13/h4-7,13H,1-3,9-11H2.
What are the key properties of N-(2-cyanoethyl)-4-iodo-N-(oxolan-2-ylmethyl)benzenesulfonamide?
N-(2-cyanoethyl)-4-iodo-N-(oxolan-2-ylmethyl)benzenesulfonamide has a molecular weight of 420.27 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-4-iodo-N-(oxolan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 23735291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).