(E)-2-[(4-chlorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile

C19H18ClNO5S — CID 68949487

IUPAC(E)-2-[(4-chlorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(OC)c(/C=C(\C#N)S(=O)(=O)Cc2ccc(Cl)cc2)c(OC)c1
InChIInChI=1S/C19H18ClNO5S/c1-24-15-8-18(25-2)17(19(9-15)26-3)10-16(11-21)27(22,23)12-13-4-6-14(20)7-5-13/h4-10H,12H2,1-3H3/b16-10+
InChIKeyJCKSBCXMNXOSSP-MHWRWJLKSA-N
MW407.88 g/mol
LogP3.85
Rot. Bonds7

About (E)-2-[(4-chlorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile

(E)-2-[(4-chlorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile (PubChem CID 68949487) has the molecular formula C19H18ClNO5S and a molecular weight of 407.88 g/mol. Its IUPAC name is (E)-2-[(4-chlorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[(4-chlorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile
PubChem CID68949487
Molecular FormulaC19H18ClNO5S
Molecular Weight407.88 g/mol
Exact Mass407.06
IUPAC Name(E)-2-[(4-chlorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(OC)c(/C=C(\C#N)S(=O)(=O)Cc2ccc(Cl)cc2)c(OC)c1
InChIInChI=1S/C19H18ClNO5S/c1-24-15-8-18(25-2)17(19(9-15)26-3)10-16(11-21)27(22,23)12-13-4-6-14(20)7-5-13/h4-10H,12H2,1-3H3/b16-10+
InChIKeyJCKSBCXMNXOSSP-MHWRWJLKSA-N
XLogP3.85
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.88
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-methoxyphenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile
CID 68943321
2-[(4-fluorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile
CID 68948643
2-[(4-chlorophenyl)methylsulfonyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile
CID 68945199
(E)-2-benzylsulfonyl-3-(3,5-dimethoxyphenyl)prop-2-enenitrile
CID 25052505
1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 68539363
(E)-1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 52945449
3-(3-amino-4-fluorophenyl)-2-[(4-methoxyphenyl)methylsulfonyl]prop-2-enenitrile
CID 68940938
(Z)-2-[(4-chlorophenyl)methylsulfonyl]-3-phenylprop-2-enenitrile
CID 68942159
(E)-2-[(4-chlorophenyl)methylsulfonyl]-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enenitrile
CID 25052662
(E)-2-benzylsulfonyl-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 25052597
1,3,5-trimethoxy-2-[2-[(4-methoxyphenyl)methylsulfonyl]-2-nitroethenyl]benzene
CID 68940905
(Z)-2-[(4-chlorophenyl)methylsulfonyl]-3-(3-methylthiophen-2-yl)prop-2-enenitrile
CID 68945585

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(4-chlorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-[(4-chlorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile (CID 68949487) is (E)-2-[(4-chlorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-[(4-chlorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-[(4-chlorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile is COc1cc(OC)c(/C=C(\C#N)S(=O)(=O)Cc2ccc(Cl)cc2)c(OC)c1.
What is the InChIKey of (E)-2-[(4-chlorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile?
The InChIKey is JCKSBCXMNXOSSP-MHWRWJLKSA-N. The full InChI is InChI=1S/C19H18ClNO5S/c1-24-15-8-18(25-2)17(19(9-15)26-3)10-16(11-21)27(22,23)12-13-4-6-14(20)7-5-13/h4-10H,12H2,1-3H3/b16-10+.
What are the key properties of (E)-2-[(4-chlorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile?
(E)-2-[(4-chlorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile has a molecular weight of 407.88 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(4-chlorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 68949487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).