(E)-3-[1-(4-chlorophenyl)sulfonylpyrrol-2-yl]-2-methylsulfonylprop-2-enenitrile

C14H11ClN2O4S2 — CID 44607952

IUPAC(E)-3-[1-(4-chlorophenyl)sulfonylpyrrol-2-yl]-2-methylsulfonylprop-2-enenitrile
SMILESCS(=O)(=O)/C(C#N)=C/c1cccn1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H11ClN2O4S2/c1-22(18,19)14(10-16)9-12-3-2-8-17(12)23(20,21)13-6-4-11(15)5-7-13/h2-9H,1H3/b14-9+
InChIKeyZGHHARBMUKYNCU-NTEUORMPSA-N
MW370.84 g/mol
LogP2.29
Rot. Bonds4

About (E)-3-[1-(4-chlorophenyl)sulfonylpyrrol-2-yl]-2-methylsulfonylprop-2-enenitrile

(E)-3-[1-(4-chlorophenyl)sulfonylpyrrol-2-yl]-2-methylsulfonylprop-2-enenitrile (PubChem CID 44607952) has the molecular formula C14H11ClN2O4S2 and a molecular weight of 370.84 g/mol. Its IUPAC name is (E)-3-[1-(4-chlorophenyl)sulfonylpyrrol-2-yl]-2-methylsulfonylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[1-(4-chlorophenyl)sulfonylpyrrol-2-yl]-2-methylsulfonylprop-2-enenitrile
PubChem CID44607952
Molecular FormulaC14H11ClN2O4S2
Molecular Weight370.84 g/mol
Exact Mass369.98
IUPAC Name(E)-3-[1-(4-chlorophenyl)sulfonylpyrrol-2-yl]-2-methylsulfonylprop-2-enenitrile
SMILESCS(=O)(=O)/C(C#N)=C/c1cccn1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H11ClN2O4S2/c1-22(18,19)14(10-16)9-12-3-2-8-17(12)23(20,21)13-6-4-11(15)5-7-13/h2-9H,1H3/b14-9+
InChIKeyZGHHARBMUKYNCU-NTEUORMPSA-N
XLogP2.29
TPSA97.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 52.29
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(4-chlorophenyl)sulfonylpyrrol-2-yl]-2-methylsulfonylprop-2-enenitrile?
The IUPAC name of (E)-3-[1-(4-chlorophenyl)sulfonylpyrrol-2-yl]-2-methylsulfonylprop-2-enenitrile (CID 44607952) is (E)-3-[1-(4-chlorophenyl)sulfonylpyrrol-2-yl]-2-methylsulfonylprop-2-enenitrile.
What is the SMILES notation for (E)-3-[1-(4-chlorophenyl)sulfonylpyrrol-2-yl]-2-methylsulfonylprop-2-enenitrile?
The canonical SMILES for (E)-3-[1-(4-chlorophenyl)sulfonylpyrrol-2-yl]-2-methylsulfonylprop-2-enenitrile is CS(=O)(=O)/C(C#N)=C/c1cccn1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (E)-3-[1-(4-chlorophenyl)sulfonylpyrrol-2-yl]-2-methylsulfonylprop-2-enenitrile?
The InChIKey is ZGHHARBMUKYNCU-NTEUORMPSA-N. The full InChI is InChI=1S/C14H11ClN2O4S2/c1-22(18,19)14(10-16)9-12-3-2-8-17(12)23(20,21)13-6-4-11(15)5-7-13/h2-9H,1H3/b14-9+.
What are the key properties of (E)-3-[1-(4-chlorophenyl)sulfonylpyrrol-2-yl]-2-methylsulfonylprop-2-enenitrile?
(E)-3-[1-(4-chlorophenyl)sulfonylpyrrol-2-yl]-2-methylsulfonylprop-2-enenitrile has a molecular weight of 370.84 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(4-chlorophenyl)sulfonylpyrrol-2-yl]-2-methylsulfonylprop-2-enenitrile is sourced from PubChem (CID 44607952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).