3-(2-chlorophenyl)-2-(4-methoxyphenyl)sulfonylprop-2-enenitrile

C16H12ClNO3S — CID 54472318

IUPAC3-(2-chlorophenyl)-2-(4-methoxyphenyl)sulfonylprop-2-enenitrile
SMILESCOc1ccc(S(=O)(=O)C(C#N)=Cc2ccccc2Cl)cc1
InChIInChI=1S/C16H12ClNO3S/c1-21-13-6-8-14(9-7-13)22(19,20)15(11-18)10-12-4-2-3-5-16(12)17/h2-10H,1H3
InChIKeyXJESKCQDLRLFBG-UHFFFAOYSA-N
MW333.80 g/mol
LogP3.69
Rot. Bonds4

About 3-(2-chlorophenyl)-2-(4-methoxyphenyl)sulfonylprop-2-enenitrile

3-(2-chlorophenyl)-2-(4-methoxyphenyl)sulfonylprop-2-enenitrile (PubChem CID 54472318) has the molecular formula C16H12ClNO3S and a molecular weight of 333.80 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-2-(4-methoxyphenyl)sulfonylprop-2-enenitrile.

Molecular Properties

Compound Name3-(2-chlorophenyl)-2-(4-methoxyphenyl)sulfonylprop-2-enenitrile
PubChem CID54472318
Molecular FormulaC16H12ClNO3S
Molecular Weight333.80 g/mol
Exact Mass333.02
IUPAC Name3-(2-chlorophenyl)-2-(4-methoxyphenyl)sulfonylprop-2-enenitrile
SMILESCOc1ccc(S(=O)(=O)C(C#N)=Cc2ccccc2Cl)cc1
InChIInChI=1S/C16H12ClNO3S/c1-21-13-6-8-14(9-7-13)22(19,20)15(11-18)10-12-4-2-3-5-16(12)17/h2-10H,1H3
InChIKeyXJESKCQDLRLFBG-UHFFFAOYSA-N
XLogP3.69
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.80
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-chlorophenyl)-2-methylsulfonylprop-2-enenitrile
CID 8828255
(E)-2-(benzenesulfonyl)-3-(2,4-dichlorophenyl)prop-2-enenitrile
CID 733311
(E)-2-(4-chlorophenyl)sulfonyl-3-(2-ethoxyphenyl)prop-2-enenitrile
CID 733344
(Z)-2-(benzenesulfonyl)-3-(2-chloro-5-nitrophenyl)prop-2-enenitrile
CID 175607984
2-(4-chlorophenyl)sulfonyl-3-(2-methoxynaphthalen-1-yl)prop-2-enenitrile
CID 3290672
(Z)-2-(benzenesulfonyl)-3-(3-methoxyphenyl)prop-2-enenitrile
CID 733325
(2E,4E)-2-(4-chlorophenyl)sulfonyl-5-(4-methoxyphenyl)penta-2,4-dienenitrile
CID 6021673
2-(4-chlorophenyl)sulfonyl-3-[2-(difluoromethoxy)phenyl]prop-2-enenitrile
CID 3448024
2-(4-chlorophenyl)sulfonyl-3-[2-(4-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
CID 2950236
(E)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfonylprop-2-enenitrile
CID 7711746
3-(3,5-dimethoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 4797171
2-(benzenesulfonyl)-3-(2-butoxyphenyl)prop-2-enenitrile
CID 5212336

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-2-(4-methoxyphenyl)sulfonylprop-2-enenitrile?
The IUPAC name of 3-(2-chlorophenyl)-2-(4-methoxyphenyl)sulfonylprop-2-enenitrile (CID 54472318) is 3-(2-chlorophenyl)-2-(4-methoxyphenyl)sulfonylprop-2-enenitrile.
What is the SMILES notation for 3-(2-chlorophenyl)-2-(4-methoxyphenyl)sulfonylprop-2-enenitrile?
The canonical SMILES for 3-(2-chlorophenyl)-2-(4-methoxyphenyl)sulfonylprop-2-enenitrile is COc1ccc(S(=O)(=O)C(C#N)=Cc2ccccc2Cl)cc1.
What is the InChIKey of 3-(2-chlorophenyl)-2-(4-methoxyphenyl)sulfonylprop-2-enenitrile?
The InChIKey is XJESKCQDLRLFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO3S/c1-21-13-6-8-14(9-7-13)22(19,20)15(11-18)10-12-4-2-3-5-16(12)17/h2-10H,1H3.
What are the key properties of 3-(2-chlorophenyl)-2-(4-methoxyphenyl)sulfonylprop-2-enenitrile?
3-(2-chlorophenyl)-2-(4-methoxyphenyl)sulfonylprop-2-enenitrile has a molecular weight of 333.80 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-2-(4-methoxyphenyl)sulfonylprop-2-enenitrile is sourced from PubChem (CID 54472318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).