N-(2-cyanoethyl)-4-iodo-N-phenylbenzenesulfonamide

C15H13IN2O2S — CID 3721933

IUPACN-(2-cyanoethyl)-4-iodo-N-phenylbenzenesulfonamide
SMILESN#CCCN(c1ccccc1)S(=O)(=O)c1ccc(I)cc1
InChIInChI=1S/C15H13IN2O2S/c16-13-7-9-15(10-8-13)21(19,20)18(12-4-11-17)14-5-2-1-3-6-14/h1-3,5-10H,4,12H2
InChIKeyWCGIPDMOBQBBHU-UHFFFAOYSA-N
MW412.25 g/mol
LogP3.40
Rot. Bonds5

About N-(2-cyanoethyl)-4-iodo-N-phenylbenzenesulfonamide

N-(2-cyanoethyl)-4-iodo-N-phenylbenzenesulfonamide (PubChem CID 3721933) has the molecular formula C15H13IN2O2S and a molecular weight of 412.25 g/mol. Its IUPAC name is N-(2-cyanoethyl)-4-iodo-N-phenylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-4-iodo-N-phenylbenzenesulfonamide
PubChem CID3721933
Molecular FormulaC15H13IN2O2S
Molecular Weight412.25 g/mol
Exact Mass411.97
IUPAC NameN-(2-cyanoethyl)-4-iodo-N-phenylbenzenesulfonamide
SMILESN#CCCN(c1ccccc1)S(=O)(=O)c1ccc(I)cc1
InChIInChI=1S/C15H13IN2O2S/c16-13-7-9-15(10-8-13)21(19,20)18(12-4-11-17)14-5-2-1-3-6-14/h1-3,5-10H,4,12H2
InChIKeyWCGIPDMOBQBBHU-UHFFFAOYSA-N
XLogP3.40
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.25
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-(2-cyanoethyl)-N-phenyl-1,3-thiazole-5-sulfonamide
CID 43455903
4-[N-(benzenesulfonyl)-4-iodoanilino]butanoic acid
CID 50891009
3-[N-[(4-iodophenyl)methyl]anilino]propanenitrile
CID 65479429
N-(2-cyanoethyl)-2-methyl-N-phenyl-1,3-thiazole-5-sulfonamide
CID 103847451
N-(2-cyanoethyl)-5-methyl-N-phenyl-1H-pyrazole-4-sulfonamide
CID 60910953
N-(2-cyanoethyl)-N-(4-methylphenyl)-4-(2-methylpropyl)benzenesulfonamide
CID 55627378
3,5-dichloro-N-(2-cyanoethyl)-2-hydroxy-N-phenylbenzenesulfonamide
CID 4987406
N-(cyanomethyl)-4-iodo-N-methylbenzenesulfonamide
CID 3870406
N-(2-cyanoethyl)-N-methyl-3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanamide
CID 78796839
N-(2-cyanoethyl)-4-iodo-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 23735291
N-(2-cyanoethyl)-N-phenyl-2-propan-2-yloxyethanesulfonamide
CID 79593944
N-(2-cyanoethyl)-N-(4-methylphenyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 55384022

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-4-iodo-N-phenylbenzenesulfonamide?
The IUPAC name of N-(2-cyanoethyl)-4-iodo-N-phenylbenzenesulfonamide (CID 3721933) is N-(2-cyanoethyl)-4-iodo-N-phenylbenzenesulfonamide.
What is the SMILES notation for N-(2-cyanoethyl)-4-iodo-N-phenylbenzenesulfonamide?
The canonical SMILES for N-(2-cyanoethyl)-4-iodo-N-phenylbenzenesulfonamide is N#CCCN(c1ccccc1)S(=O)(=O)c1ccc(I)cc1.
What is the InChIKey of N-(2-cyanoethyl)-4-iodo-N-phenylbenzenesulfonamide?
The InChIKey is WCGIPDMOBQBBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13IN2O2S/c16-13-7-9-15(10-8-13)21(19,20)18(12-4-11-17)14-5-2-1-3-6-14/h1-3,5-10H,4,12H2.
What are the key properties of N-(2-cyanoethyl)-4-iodo-N-phenylbenzenesulfonamide?
N-(2-cyanoethyl)-4-iodo-N-phenylbenzenesulfonamide has a molecular weight of 412.25 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-4-iodo-N-phenylbenzenesulfonamide is sourced from PubChem (CID 3721933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).