(Z)-2-(4-chlorophenyl)sulfonyl-3-(3-phenoxythiophen-2-yl)prop-2-enenitrile

C19H12ClNO3S2 — CID 6976538

IUPAC(Z)-2-(4-chlorophenyl)sulfonyl-3-(3-phenoxythiophen-2-yl)prop-2-enenitrile
SMILESN#C/C(=C/c1sccc1Oc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H12ClNO3S2/c20-14-6-8-16(9-7-14)26(22,23)17(13-21)12-19-18(10-11-25-19)24-15-4-2-1-3-5-15/h1-12H/b17-12-
InChIKeyQGRLTELAUYRIIC-ATVHPVEESA-N
MW401.90 g/mol
LogP5.53
Rot. Bonds5

About (Z)-2-(4-chlorophenyl)sulfonyl-3-(3-phenoxythiophen-2-yl)prop-2-enenitrile

(Z)-2-(4-chlorophenyl)sulfonyl-3-(3-phenoxythiophen-2-yl)prop-2-enenitrile (PubChem CID 6976538) has the molecular formula C19H12ClNO3S2 and a molecular weight of 401.90 g/mol. Its IUPAC name is (Z)-2-(4-chlorophenyl)sulfonyl-3-(3-phenoxythiophen-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(4-chlorophenyl)sulfonyl-3-(3-phenoxythiophen-2-yl)prop-2-enenitrile
PubChem CID6976538
Molecular FormulaC19H12ClNO3S2
Molecular Weight401.90 g/mol
Exact Mass400.99
IUPAC Name(Z)-2-(4-chlorophenyl)sulfonyl-3-(3-phenoxythiophen-2-yl)prop-2-enenitrile
SMILESN#C/C(=C/c1sccc1Oc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H12ClNO3S2/c20-14-6-8-16(9-7-14)26(22,23)17(13-21)12-19-18(10-11-25-19)24-15-4-2-1-3-5-15/h1-12H/b17-12-
InChIKeyQGRLTELAUYRIIC-ATVHPVEESA-N
XLogP5.53
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.90
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-(benzenesulfonyl)-3-(3-phenoxythiophen-2-yl)prop-2-enenitrile
CID 67581932
2-(cyclopropanecarbonyl)-3-(3-phenoxythiophen-2-yl)prop-2-enenitrile
CID 2821113
(E)-2-(4-chlorophenyl)sulfonyl-3-(2-ethoxyphenyl)prop-2-enenitrile
CID 733344
(Z)-3-(3-phenoxythiophen-2-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile
CID 20849802
2-(4-chlorophenyl)sulfonyl-3-[2-(difluoromethoxy)phenyl]prop-2-enenitrile
CID 3448024
(E)-2-(4-chlorophenyl)sulfonyl-3-(3-hydroxyphenyl)prop-2-enenitrile
CID 715458
(Z)-2-(4-chlorophenyl)sulfonyl-3-(3-hydroxyphenyl)prop-2-enenitrile
CID 715460
3-amino-2-(4-chlorophenyl)sulfonylprop-2-enenitrile
CID 736725
2-(4-chlorophenyl)sulfonyl-3-(2-methoxynaphthalen-1-yl)prop-2-enenitrile
CID 3290672
(E)-2-(benzenesulfonyl)-3-(2,4-dichlorophenyl)prop-2-enenitrile
CID 733311
(2Z,4E)-2-(4-chlorophenyl)sulfonyl-5-phenylpenta-2,4-dienenitrile
CID 1186539
2-(benzenesulfonyl)-3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
CID 5132670

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-chlorophenyl)sulfonyl-3-(3-phenoxythiophen-2-yl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(4-chlorophenyl)sulfonyl-3-(3-phenoxythiophen-2-yl)prop-2-enenitrile (CID 6976538) is (Z)-2-(4-chlorophenyl)sulfonyl-3-(3-phenoxythiophen-2-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(4-chlorophenyl)sulfonyl-3-(3-phenoxythiophen-2-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(4-chlorophenyl)sulfonyl-3-(3-phenoxythiophen-2-yl)prop-2-enenitrile is N#C/C(=C/c1sccc1Oc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (Z)-2-(4-chlorophenyl)sulfonyl-3-(3-phenoxythiophen-2-yl)prop-2-enenitrile?
The InChIKey is QGRLTELAUYRIIC-ATVHPVEESA-N. The full InChI is InChI=1S/C19H12ClNO3S2/c20-14-6-8-16(9-7-14)26(22,23)17(13-21)12-19-18(10-11-25-19)24-15-4-2-1-3-5-15/h1-12H/b17-12-.
What are the key properties of (Z)-2-(4-chlorophenyl)sulfonyl-3-(3-phenoxythiophen-2-yl)prop-2-enenitrile?
(Z)-2-(4-chlorophenyl)sulfonyl-3-(3-phenoxythiophen-2-yl)prop-2-enenitrile has a molecular weight of 401.90 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(4-chlorophenyl)sulfonyl-3-(3-phenoxythiophen-2-yl)prop-2-enenitrile is sourced from PubChem (CID 6976538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).