(E)-2-(4-chlorophenyl)sulfonyl-3-(2-ethoxyphenyl)prop-2-enenitrile

C17H14ClNO3S — CID 733344

IUPAC(E)-2-(4-chlorophenyl)sulfonyl-3-(2-ethoxyphenyl)prop-2-enenitrile
SMILESCCOc1ccccc1/C=C(\C#N)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H14ClNO3S/c1-2-22-17-6-4-3-5-13(17)11-16(12-19)23(20,21)15-9-7-14(18)8-10-15/h3-11H,2H2,1H3/b16-11+
InChIKeyMZRRGWYSPDTQIF-LFIBNONCSA-N
MW347.82 g/mol
LogP4.08
Rot. Bonds5

About (E)-2-(4-chlorophenyl)sulfonyl-3-(2-ethoxyphenyl)prop-2-enenitrile

(E)-2-(4-chlorophenyl)sulfonyl-3-(2-ethoxyphenyl)prop-2-enenitrile (PubChem CID 733344) has the molecular formula C17H14ClNO3S and a molecular weight of 347.82 g/mol. Its IUPAC name is (E)-2-(4-chlorophenyl)sulfonyl-3-(2-ethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(4-chlorophenyl)sulfonyl-3-(2-ethoxyphenyl)prop-2-enenitrile
PubChem CID733344
Molecular FormulaC17H14ClNO3S
Molecular Weight347.82 g/mol
Exact Mass347.04
IUPAC Name(E)-2-(4-chlorophenyl)sulfonyl-3-(2-ethoxyphenyl)prop-2-enenitrile
SMILESCCOc1ccccc1/C=C(\C#N)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H14ClNO3S/c1-2-22-17-6-4-3-5-13(17)11-16(12-19)23(20,21)15-9-7-14(18)8-10-15/h3-11H,2H2,1H3/b16-11+
InChIKeyMZRRGWYSPDTQIF-LFIBNONCSA-N
XLogP4.08
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.82
LogP ≤ 54.08
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

2-(4-chlorophenyl)sulfonyl-3-[2-(difluoromethoxy)phenyl]prop-2-enenitrile
CID 3448024
2-(benzenesulfonyl)-3-(2-butoxyphenyl)prop-2-enenitrile
CID 5212336
2-(4-chlorophenyl)sulfonyl-3-(2-methoxynaphthalen-1-yl)prop-2-enenitrile
CID 3290672
(E)-2-(4-fluorophenyl)sulfonyl-3-(2-phenylmethoxyphenyl)prop-2-enenitrile
CID 2677654
2-(benzenesulfonyl)-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile
CID 5043605
2-(benzenesulfonyl)-3-[2-[(2-methylphenyl)methoxy]phenyl]prop-2-enenitrile
CID 5043607
2-(4-chlorophenyl)sulfonyl-3-ethoxyprop-2-enenitrile
CID 5180355
3-[2-[(4-bromophenyl)methoxy]phenyl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 4162653
(E)-2-(4-chlorophenyl)sulfonyl-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)prop-2-enenitrile
CID 1186507
(E)-2-(benzenesulfonyl)-3-(2-propan-2-yloxyphenyl)prop-2-enenitrile
CID 978051
2-(benzenesulfonyl)-3-[2-[(4-bromophenyl)methoxy]phenyl]prop-2-enenitrile
CID 1186432
(E)-2-(2,5-dichlorophenyl)sulfonyl-3-(2-prop-2-enoxyphenyl)prop-2-enenitrile
CID 9446922

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-chlorophenyl)sulfonyl-3-(2-ethoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(4-chlorophenyl)sulfonyl-3-(2-ethoxyphenyl)prop-2-enenitrile (CID 733344) is (E)-2-(4-chlorophenyl)sulfonyl-3-(2-ethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(4-chlorophenyl)sulfonyl-3-(2-ethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(4-chlorophenyl)sulfonyl-3-(2-ethoxyphenyl)prop-2-enenitrile is CCOc1ccccc1/C=C(\C#N)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (E)-2-(4-chlorophenyl)sulfonyl-3-(2-ethoxyphenyl)prop-2-enenitrile?
The InChIKey is MZRRGWYSPDTQIF-LFIBNONCSA-N. The full InChI is InChI=1S/C17H14ClNO3S/c1-2-22-17-6-4-3-5-13(17)11-16(12-19)23(20,21)15-9-7-14(18)8-10-15/h3-11H,2H2,1H3/b16-11+.
What are the key properties of (E)-2-(4-chlorophenyl)sulfonyl-3-(2-ethoxyphenyl)prop-2-enenitrile?
(E)-2-(4-chlorophenyl)sulfonyl-3-(2-ethoxyphenyl)prop-2-enenitrile has a molecular weight of 347.82 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-chlorophenyl)sulfonyl-3-(2-ethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 733344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).