[3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 4-pyrrolidin-1-ylsulfonylbenzoate

C26H21ClN2O4S — CID 39114899

IUPAC[3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESN#C/C(=C/c1cccc(OC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1)c1cccc(Cl)c1
InChIInChI=1S/C26H21ClN2O4S/c27-23-7-4-6-21(17-23)22(18-28)15-19-5-3-8-24(16-19)33-26(30)20-9-11-25(12-10-20)34(31,32)29-13-1-2-14-29/h3-12,15-17H,1-2,13-14H2/b22-15-
InChIKeyCBLKQPNOGKYOPG-JCMHNJIXSA-N
MW492.98 g/mol
LogP5.41
Rot. Bonds6

About [3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 4-pyrrolidin-1-ylsulfonylbenzoate

[3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 4-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 39114899) has the molecular formula C26H21ClN2O4S and a molecular weight of 492.98 g/mol. Its IUPAC name is [3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 4-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 4-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID39114899
Molecular FormulaC26H21ClN2O4S
Molecular Weight492.98 g/mol
Exact Mass492.09
IUPAC Name[3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESN#C/C(=C/c1cccc(OC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1)c1cccc(Cl)c1
InChIInChI=1S/C26H21ClN2O4S/c27-23-7-4-6-21(17-23)22(18-28)15-19-5-3-8-24(16-19)33-26(30)20-9-11-25(12-10-20)34(31,32)29-13-1-2-14-29/h3-12,15-17H,1-2,13-14H2/b22-15-
InChIKeyCBLKQPNOGKYOPG-JCMHNJIXSA-N
XLogP5.41
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.98
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 4-fluorobenzoate
CID 39114979
[3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 3-chlorobenzoate
CID 39115126
(E)-2,3-bis(3-chlorophenyl)prop-2-enenitrile
CID 696997
[3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 2-(4-chlorophenoxy)acetate
CID 39114892
(3-nitrophenyl) 4-pyrrolidin-1-ylsulfonylbenzoate
CID 4812746
[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] pyridine-3-carboxylate
CID 39113977
(3,5-dimethylphenyl) 4-pyrrolidin-1-ylsulfonylbenzoate
CID 9097380
(4-cyanophenyl) 4-(azepan-1-ylsulfonyl)benzoate
CID 2679350
[3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] furan-2-carboxylate
CID 39115414
phenyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 3927953
[3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 4-chlorobenzoate
CID 39115127
[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 3-nitrobenzoate
CID 39114030

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 4-pyrrolidin-1-ylsulfonylbenzoate (CID 39114899) is [3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 4-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 4-pyrrolidin-1-ylsulfonylbenzoate is N#C/C(=C/c1cccc(OC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1)c1cccc(Cl)c1.
What is the InChIKey of [3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is CBLKQPNOGKYOPG-JCMHNJIXSA-N. The full InChI is InChI=1S/C26H21ClN2O4S/c27-23-7-4-6-21(17-23)22(18-28)15-19-5-3-8-24(16-19)33-26(30)20-9-11-25(12-10-20)34(31,32)29-13-1-2-14-29/h3-12,15-17H,1-2,13-14H2/b22-15-.
What are the key properties of [3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
[3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 4-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 492.98 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 4-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 39114899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).