N-(benzenesulfonyl)-N'-(2-cyanoethyl)benzenecarboximidamide

C16H15N3O2S — CID 2305296

IUPACN-(benzenesulfonyl)-N'-(2-cyanoethyl)benzenecarboximidamide
SMILESN#CCC/N=C(/NS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C16H15N3O2S/c17-12-7-13-18-16(14-8-3-1-4-9-14)19-22(20,21)15-10-5-2-6-11-15/h1-6,8-11H,7,13H2,(H,18,19)
InChIKeyORGYBKYQQLOGLO-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.33
Rot. Bonds5

About N-(benzenesulfonyl)-N'-(2-cyanoethyl)benzenecarboximidamide

N-(benzenesulfonyl)-N'-(2-cyanoethyl)benzenecarboximidamide (PubChem CID 2305296) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is N-(benzenesulfonyl)-N'-(2-cyanoethyl)benzenecarboximidamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-N'-(2-cyanoethyl)benzenecarboximidamide
PubChem CID2305296
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC NameN-(benzenesulfonyl)-N'-(2-cyanoethyl)benzenecarboximidamide
SMILESN#CCC/N=C(/NS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C16H15N3O2S/c17-12-7-13-18-16(14-8-3-1-4-9-14)19-22(20,21)15-10-5-2-6-11-15/h1-6,8-11H,7,13H2,(H,18,19)
InChIKeyORGYBKYQQLOGLO-UHFFFAOYSA-N
XLogP2.33
TPSA82.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-((Benzylideneamino)methyl)benzenesulfonamide
CID 45483206
Ambcb5850328
CID 9586083
N-isopropyl-N'-[(4-methylphenyl)sulfonyl]benzenecarboximidamide
CID 2946840
N-(benzenesulfonyl)-N'-cyclohexyl-2-fluorobenzenecarboximidamide
CID 4414226
1,2-Benzisothiazol-3-amine, N-(phenylmethyl)-, 1,1-dioxide
CID 135401644
4-[(Benzylideneamino)methyl]benzenesulfonamide;hydrochloride
CID 90677341
N'-[(4-fluorophenyl)methyl]-N-(2-methylphenyl)sulfonylbenzenecarboximidamide
CID 2364800
N-(1-phenylethyl)-1,2-benzothiazol-3-amine 1,1-dioxide
CID 135440745
N-Benzyl-4-methanesulfonyl-benzamidine
CID 44374891
N-benzyl-2-fluoro-N'-(phenylsulfonyl)benzenecarboximidamide
CID 2946972
(Z)-N-Cyclohexyl-4-fluoro-N'-(4-methylbenzenesulfonyl)benzene-1-carboximidamide
CID 4303673
N-(2-fluorobenzyl)-5-(4-fluorophenyl)-4-methylisothiazol-3-amine 1,1-dioxide
CID 135437071

Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-N'-(2-cyanoethyl)benzenecarboximidamide?
The IUPAC name of N-(benzenesulfonyl)-N'-(2-cyanoethyl)benzenecarboximidamide (CID 2305296) is N-(benzenesulfonyl)-N'-(2-cyanoethyl)benzenecarboximidamide.
What is the SMILES notation for N-(benzenesulfonyl)-N'-(2-cyanoethyl)benzenecarboximidamide?
The canonical SMILES for N-(benzenesulfonyl)-N'-(2-cyanoethyl)benzenecarboximidamide is N#CCC/N=C(/NS(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of N-(benzenesulfonyl)-N'-(2-cyanoethyl)benzenecarboximidamide?
The InChIKey is ORGYBKYQQLOGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c17-12-7-13-18-16(14-8-3-1-4-9-14)19-22(20,21)15-10-5-2-6-11-15/h1-6,8-11H,7,13H2,(H,18,19).
What are the key properties of N-(benzenesulfonyl)-N'-(2-cyanoethyl)benzenecarboximidamide?
N-(benzenesulfonyl)-N'-(2-cyanoethyl)benzenecarboximidamide has a molecular weight of 313.38 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-N'-(2-cyanoethyl)benzenecarboximidamide is sourced from PubChem (CID 2305296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).