(E)-3-[1-[(2,6-dichlorophenyl)methyl]indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide

C22H16Cl2N2O3S2 — CID 44626878

IUPAC(E)-3-[1-[(2,6-dichlorophenyl)methyl]indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide
SMILESO=C(/C=C/c1cccc2ccn(Cc3c(Cl)cccc3Cl)c12)NS(=O)(=O)c1cccs1
InChIInChI=1S/C22H16Cl2N2O3S2/c23-18-6-2-7-19(24)17(18)14-26-12-11-16-5-1-4-15(22(16)26)9-10-20(27)25-31(28,29)21-8-3-13-30-21/h1-13H,14H2,(H,25,27)/b10-9+
InChIKeyLBPWHYABDFXIMK-MDZDMXLPSA-N
MW491.42 g/mol
LogP5.58
Rot. Bonds6

About (E)-3-[1-[(2,6-dichlorophenyl)methyl]indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide

(E)-3-[1-[(2,6-dichlorophenyl)methyl]indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide (PubChem CID 44626878) has the molecular formula C22H16Cl2N2O3S2 and a molecular weight of 491.42 g/mol. Its IUPAC name is (E)-3-[1-[(2,6-dichlorophenyl)methyl]indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-[(2,6-dichlorophenyl)methyl]indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide
PubChem CID44626878
Molecular FormulaC22H16Cl2N2O3S2
Molecular Weight491.42 g/mol
Exact Mass490.00
IUPAC Name(E)-3-[1-[(2,6-dichlorophenyl)methyl]indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide
SMILESO=C(/C=C/c1cccc2ccn(Cc3c(Cl)cccc3Cl)c12)NS(=O)(=O)c1cccs1
InChIInChI=1S/C22H16Cl2N2O3S2/c23-18-6-2-7-19(24)17(18)14-26-12-11-16-5-1-4-15(22(16)26)9-10-20(27)25-31(28,29)21-8-3-13-30-21/h1-13H,14H2,(H,25,27)/b10-9+
InChIKeyLBPWHYABDFXIMK-MDZDMXLPSA-N
XLogP5.58
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.42
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

DG-041
CID 11296282
Thiophene sulfonyltryptamine, 11m
CID 23655468
Thiophene sulfonyltryptamine, 11o
CID 23655664
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CID 10199819
4,5-Dichlorothiophene-2-sulfonic Acid{(E)-3-[1-(3-Cyanobenzyl)-5-fluoro-3-methyl-1H-indol-7-yl]acryloyl}amide
CID 44594042
1-(5-Chloro-thiophene-2-sulfonyl)-3-(1,2,3,6-tetrahydro-pyridin-4-yl)-1H-indole
CID 44388951
1-(5-chlorothiophen-2-yl)sulfonyl-3-[[(2S)-pyrrolidin-2-yl]methyl]indole
CID 44403074
1-(5-Chloro-thiophene-2-sulfonyl)-3-(1,2,5,6-tetrahydro-pyridin-3-yl)-1H-indole
CID 44403090
N-(4,5-dichlorothiophen-2-ylsulfonyl)-3-(5-fluoro-1-(4-fluorobenzyl)-3-methyl-1H-indol-7-yl)acrylamide
CID 44570995
(E)-3-[1-(naphthalen-2-ylmethyl)indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide
CID 44626787
Thiophene-2-sulfonic Acid [(E)-3-(1-Benzyl-1H-indol-7-yl)acryloyl]amide
CID 44626788
(E)-3-[1-[(2,4-dichlorophenyl)methyl]indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide
CID 44626877

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[(2,6-dichlorophenyl)methyl]indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide?
The IUPAC name of (E)-3-[1-[(2,6-dichlorophenyl)methyl]indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide (CID 44626878) is (E)-3-[1-[(2,6-dichlorophenyl)methyl]indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide.
What is the SMILES notation for (E)-3-[1-[(2,6-dichlorophenyl)methyl]indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide?
The canonical SMILES for (E)-3-[1-[(2,6-dichlorophenyl)methyl]indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide is O=C(/C=C/c1cccc2ccn(Cc3c(Cl)cccc3Cl)c12)NS(=O)(=O)c1cccs1.
What is the InChIKey of (E)-3-[1-[(2,6-dichlorophenyl)methyl]indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide?
The InChIKey is LBPWHYABDFXIMK-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H16Cl2N2O3S2/c23-18-6-2-7-19(24)17(18)14-26-12-11-16-5-1-4-15(22(16)26)9-10-20(27)25-31(28,29)21-8-3-13-30-21/h1-13H,14H2,(H,25,27)/b10-9+.
What are the key properties of (E)-3-[1-[(2,6-dichlorophenyl)methyl]indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide?
(E)-3-[1-[(2,6-dichlorophenyl)methyl]indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide has a molecular weight of 491.42 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[(2,6-dichlorophenyl)methyl]indol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide is sourced from PubChem (CID 44626878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).