(Z)-2-(benzenesulfonyl)-3-[1-[(2,4-dichlorophenyl)methyl]pyrrol-2-yl]prop-2-enenitrile

C20H14Cl2N2O2S — CID 2211452

IUPAC(Z)-2-(benzenesulfonyl)-3-[1-[(2,4-dichlorophenyl)methyl]pyrrol-2-yl]prop-2-enenitrile
SMILESN#C/C(=C/c1cccn1Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H14Cl2N2O2S/c21-16-9-8-15(20(22)11-16)14-24-10-4-5-17(24)12-19(13-23)27(25,26)18-6-2-1-3-7-18/h1-12H,14H2/b19-12-
InChIKeyHQAFUIDDZYYCAM-UNOMPAQXSA-N
MW417.32 g/mol
LogP5.18
Rot. Bonds5

About (Z)-2-(benzenesulfonyl)-3-[1-[(2,4-dichlorophenyl)methyl]pyrrol-2-yl]prop-2-enenitrile

(Z)-2-(benzenesulfonyl)-3-[1-[(2,4-dichlorophenyl)methyl]pyrrol-2-yl]prop-2-enenitrile (PubChem CID 2211452) has the molecular formula C20H14Cl2N2O2S and a molecular weight of 417.32 g/mol. Its IUPAC name is (Z)-2-(benzenesulfonyl)-3-[1-[(2,4-dichlorophenyl)methyl]pyrrol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(benzenesulfonyl)-3-[1-[(2,4-dichlorophenyl)methyl]pyrrol-2-yl]prop-2-enenitrile
PubChem CID2211452
Molecular FormulaC20H14Cl2N2O2S
Molecular Weight417.32 g/mol
Exact Mass416.02
IUPAC Name(Z)-2-(benzenesulfonyl)-3-[1-[(2,4-dichlorophenyl)methyl]pyrrol-2-yl]prop-2-enenitrile
SMILESN#C/C(=C/c1cccn1Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H14Cl2N2O2S/c21-16-9-8-15(20(22)11-16)14-24-10-4-5-17(24)12-19(13-23)27(25,26)18-6-2-1-3-7-18/h1-12H,14H2/b19-12-
InChIKeyHQAFUIDDZYYCAM-UNOMPAQXSA-N
XLogP5.18
TPSA62.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.32
LogP ≤ 55.18
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)-2-(benzenesulfonyl)-3-(2,4-dichlorophenyl)prop-2-enenitrile
CID 733311
(E)-3-[1-[(2,4-dichlorophenyl)methyl]pyrrol-2-yl]prop-2-enoic acid
CID 39150558
2-(benzenesulfonyl)-3-(2,3,6-trichlorophenyl)prop-2-enenitrile
CID 1193897
2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2-hydroxyphenyl)prop-2-enenitrile
CID 68946884
(E)-2-(benzenesulfonyl)-3-[1-(2-methoxyphenyl)pyrrol-2-yl]prop-2-enenitrile
CID 142674700
(E)-2-(benzenesulfonyl)-3-[2-(2,4-dichlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
CID 1290522
2-(benzenesulfonyl)-3-(3,4-difluorophenyl)prop-2-enenitrile
CID 71832957
2-(benzenesulfonyl)-3-(2,5-dichlorothiophen-3-yl)prop-2-enenitrile
CID 2739774
(E)-2-(benzenesulfonyl)-3-chloroprop-2-enenitrile
CID 22243769
(E)-3-[1-[(3-chlorophenyl)methyl]indol-3-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile
CID 17349261
1-[1-[(2,4-dichlorophenyl)methyl]pyrrol-2-yl]ethanol
CID 79107600
(Z)-2-(benzenesulfonyl)-3-(2-chloro-5-nitrophenyl)prop-2-enenitrile
CID 175607984

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(benzenesulfonyl)-3-[1-[(2,4-dichlorophenyl)methyl]pyrrol-2-yl]prop-2-enenitrile?
The IUPAC name of (Z)-2-(benzenesulfonyl)-3-[1-[(2,4-dichlorophenyl)methyl]pyrrol-2-yl]prop-2-enenitrile (CID 2211452) is (Z)-2-(benzenesulfonyl)-3-[1-[(2,4-dichlorophenyl)methyl]pyrrol-2-yl]prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(benzenesulfonyl)-3-[1-[(2,4-dichlorophenyl)methyl]pyrrol-2-yl]prop-2-enenitrile?
The canonical SMILES for (Z)-2-(benzenesulfonyl)-3-[1-[(2,4-dichlorophenyl)methyl]pyrrol-2-yl]prop-2-enenitrile is N#C/C(=C/c1cccn1Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1.
What is the InChIKey of (Z)-2-(benzenesulfonyl)-3-[1-[(2,4-dichlorophenyl)methyl]pyrrol-2-yl]prop-2-enenitrile?
The InChIKey is HQAFUIDDZYYCAM-UNOMPAQXSA-N. The full InChI is InChI=1S/C20H14Cl2N2O2S/c21-16-9-8-15(20(22)11-16)14-24-10-4-5-17(24)12-19(13-23)27(25,26)18-6-2-1-3-7-18/h1-12H,14H2/b19-12-.
What are the key properties of (Z)-2-(benzenesulfonyl)-3-[1-[(2,4-dichlorophenyl)methyl]pyrrol-2-yl]prop-2-enenitrile?
(Z)-2-(benzenesulfonyl)-3-[1-[(2,4-dichlorophenyl)methyl]pyrrol-2-yl]prop-2-enenitrile has a molecular weight of 417.32 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(benzenesulfonyl)-3-[1-[(2,4-dichlorophenyl)methyl]pyrrol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 2211452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).