3-(2-phenylethenylsulfonylmethyl)benzenecarboximidamide

C16H16N2O2S — CID 57002364

IUPAC3-(2-phenylethenylsulfonylmethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CS(=O)(=O)C=Cc2ccccc2)c1
InChIInChI=1S/C16H16N2O2S/c17-16(18)15-8-4-7-14(11-15)12-21(19,20)10-9-13-5-2-1-3-6-13/h1-11H,12H2,(H3,17,18)
InChIKeyPYWQFAPRTFARHW-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.56
Rot. Bonds5

About 3-(2-phenylethenylsulfonylmethyl)benzenecarboximidamide

3-(2-phenylethenylsulfonylmethyl)benzenecarboximidamide (PubChem CID 57002364) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is 3-(2-phenylethenylsulfonylmethyl)benzenecarboximidamide.

Molecular Properties

Compound Name3-(2-phenylethenylsulfonylmethyl)benzenecarboximidamide
PubChem CID57002364
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name3-(2-phenylethenylsulfonylmethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CS(=O)(=O)C=Cc2ccccc2)c1
InChIInChI=1S/C16H16N2O2S/c17-16(18)15-8-4-7-14(11-15)12-21(19,20)10-9-13-5-2-1-3-6-13/h1-11H,12H2,(H3,17,18)
InChIKeyPYWQFAPRTFARHW-UHFFFAOYSA-N
XLogP2.56
TPSA84.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-phenylethenylsulfonyl)benzenecarboximidamide
CID 57223238
3-[(Z)-3-(3-carbamimidoylphenyl)prop-2-enyl]benzenecarboximidamide
CID 70416553
(E)-3-(3-carbamimidoylphenyl)prop-2-enoic acid
CID 119091443
4-(3-carbamimidoylphenyl)but-3-enoic acid
CID 170483511
3-(4-oxobut-1-enyl)benzenecarboximidamide
CID 170481809
3-[[4-[2-(3-chlorophenyl)ethenylsulfonyl]-2-oxopiperazin-1-yl]methyl]benzenecarboximidamide
CID 54291540
methyl (E,2S,3R)-3-benzamido-2-[(3-carbamimidoylphenyl)methyl]-5-phenylpent-4-enoate
CID 10530789
3-(3-carbamimidoylphenyl)-2-iminopropanamide
CID 87674720
3-[(2-methoxyethylsulfamoylamino)methyl]benzenecarboximidamide
CID 114816930
3-[(1-amino-2-phenylethyl)-hydroxysulfamoyl]benzenecarboximidamide
CID 87901933
3-[2-(3-bromophenyl)ethenyl]benzenecarboximidamide
CID 141318088
3-[[3-[(3-carbamimidoylphenyl)methyl]-2-oxoimidazol-1-yl]methyl]benzenecarboximidamide
CID 19689343

Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylethenylsulfonylmethyl)benzenecarboximidamide?
The IUPAC name of 3-(2-phenylethenylsulfonylmethyl)benzenecarboximidamide (CID 57002364) is 3-(2-phenylethenylsulfonylmethyl)benzenecarboximidamide.
What is the SMILES notation for 3-(2-phenylethenylsulfonylmethyl)benzenecarboximidamide?
The canonical SMILES for 3-(2-phenylethenylsulfonylmethyl)benzenecarboximidamide is [H]/N=C(\N)c1cccc(CS(=O)(=O)C=Cc2ccccc2)c1.
What is the InChIKey of 3-(2-phenylethenylsulfonylmethyl)benzenecarboximidamide?
The InChIKey is PYWQFAPRTFARHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c17-16(18)15-8-4-7-14(11-15)12-21(19,20)10-9-13-5-2-1-3-6-13/h1-11H,12H2,(H3,17,18).
What are the key properties of 3-(2-phenylethenylsulfonylmethyl)benzenecarboximidamide?
3-(2-phenylethenylsulfonylmethyl)benzenecarboximidamide has a molecular weight of 300.38 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylethenylsulfonylmethyl)benzenecarboximidamide is sourced from PubChem (CID 57002364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).