2-(3-chloro-N-methylsulfonylanilino)-N-[3-(2-thiophen-2-ylethynyl)phenyl]acetamide

C21H17ClN2O3S2 — CID 35230459

IUPAC2-(3-chloro-N-methylsulfonylanilino)-N-[3-(2-thiophen-2-ylethynyl)phenyl]acetamide
SMILESCS(=O)(=O)N(CC(=O)Nc1cccc(C#Cc2cccs2)c1)c1cccc(Cl)c1
InChIInChI=1S/C21H17ClN2O3S2/c1-29(26,27)24(19-8-3-6-17(22)14-19)15-21(25)23-18-7-2-5-16(13-18)10-11-20-9-4-12-28-20/h2-9,12-14H,15H2,1H3,(H,23,25)
InChIKeyJYXAYXXFVQMTNV-UHFFFAOYSA-N
MW444.97 g/mol
LogP4.21
Rot. Bonds5

About 2-(3-chloro-N-methylsulfonylanilino)-N-[3-(2-thiophen-2-ylethynyl)phenyl]acetamide

2-(3-chloro-N-methylsulfonylanilino)-N-[3-(2-thiophen-2-ylethynyl)phenyl]acetamide (PubChem CID 35230459) has the molecular formula C21H17ClN2O3S2 and a molecular weight of 444.97 g/mol. Its IUPAC name is 2-(3-chloro-N-methylsulfonylanilino)-N-[3-(2-thiophen-2-ylethynyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(3-chloro-N-methylsulfonylanilino)-N-[3-(2-thiophen-2-ylethynyl)phenyl]acetamide
PubChem CID35230459
Molecular FormulaC21H17ClN2O3S2
Molecular Weight444.97 g/mol
Exact Mass444.04
IUPAC Name2-(3-chloro-N-methylsulfonylanilino)-N-[3-(2-thiophen-2-ylethynyl)phenyl]acetamide
SMILESCS(=O)(=O)N(CC(=O)Nc1cccc(C#Cc2cccs2)c1)c1cccc(Cl)c1
InChIInChI=1S/C21H17ClN2O3S2/c1-29(26,27)24(19-8-3-6-17(22)14-19)15-21(25)23-18-7-2-5-16(13-18)10-11-20-9-4-12-28-20/h2-9,12-14H,15H2,1H3,(H,23,25)
InChIKeyJYXAYXXFVQMTNV-UHFFFAOYSA-N
XLogP4.21
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.97
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chloro-N-methylsulfonylanilino)-N-(3-chlorophenyl)acetamide
CID 1082246
2-(3-chloro-N-methylsulfonylanilino)-N-(3-fluorophenyl)acetamide
CID 1318710
3-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]-N,N-dimethylbenzamide
CID 29331543
2-(4-chloro-N-methylsulfonylanilino)-N-(3-cyanophenyl)acetamide
CID 113154863
N-(3-cyanophenyl)-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 113153763
N-(3-chlorophenyl)-2-(4-ethyl-N-methylsulfonylanilino)acetamide
CID 113154183
2-(3-chloro-N-methylsulfonylanilino)-N-ethylacetamide
CID 3139153
N-(3-cyanophenyl)-2-(3-methoxy-N-methylsulfonylanilino)acetamide
CID 113155193
N-(3-cyanophenyl)-2-(2,6-dichloro-N-methylsulfonylanilino)acetamide
CID 113156973
2-(3-cyano-N-methylsulfonylanilino)-N-(3-fluorophenyl)acetamide
CID 25486951
(2S)-2-methyl-N-[3-(2-thiophen-2-ylethynyl)phenyl]butanamide
CID 33025180
3-(3-chloro-N-methylsulfonylanilino)-N-phenylpropanamide
CID 113143812

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-N-methylsulfonylanilino)-N-[3-(2-thiophen-2-ylethynyl)phenyl]acetamide?
The IUPAC name of 2-(3-chloro-N-methylsulfonylanilino)-N-[3-(2-thiophen-2-ylethynyl)phenyl]acetamide (CID 35230459) is 2-(3-chloro-N-methylsulfonylanilino)-N-[3-(2-thiophen-2-ylethynyl)phenyl]acetamide.
What is the SMILES notation for 2-(3-chloro-N-methylsulfonylanilino)-N-[3-(2-thiophen-2-ylethynyl)phenyl]acetamide?
The canonical SMILES for 2-(3-chloro-N-methylsulfonylanilino)-N-[3-(2-thiophen-2-ylethynyl)phenyl]acetamide is CS(=O)(=O)N(CC(=O)Nc1cccc(C#Cc2cccs2)c1)c1cccc(Cl)c1.
What is the InChIKey of 2-(3-chloro-N-methylsulfonylanilino)-N-[3-(2-thiophen-2-ylethynyl)phenyl]acetamide?
The InChIKey is JYXAYXXFVQMTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O3S2/c1-29(26,27)24(19-8-3-6-17(22)14-19)15-21(25)23-18-7-2-5-16(13-18)10-11-20-9-4-12-28-20/h2-9,12-14H,15H2,1H3,(H,23,25).
What are the key properties of 2-(3-chloro-N-methylsulfonylanilino)-N-[3-(2-thiophen-2-ylethynyl)phenyl]acetamide?
2-(3-chloro-N-methylsulfonylanilino)-N-[3-(2-thiophen-2-ylethynyl)phenyl]acetamide has a molecular weight of 444.97 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-N-methylsulfonylanilino)-N-[3-(2-thiophen-2-ylethynyl)phenyl]acetamide is sourced from PubChem (CID 35230459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).