3-chloro-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1-benzothiophene-2-carboxamide

C22H22ClN3O4S2 — CID 24981830

IUPAC3-chloro-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CNC(=O)c3sc4ccccc4c3Cl)CC2)cc1
InChIInChI=1S/C22H22ClN3O4S2/c1-15-6-8-16(9-7-15)32(29,30)26-12-10-25(11-13-26)19(27)14-24-22(28)21-20(23)17-4-2-3-5-18(17)31-21/h2-9H,10-14H2,1H3,(H,24,28)
InChIKeyACCBRVRXYBYPOY-UHFFFAOYSA-N
MW492.02 g/mol
LogP3.13
Rot. Bonds5

About 3-chloro-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1-benzothiophene-2-carboxamide (PubChem CID 24981830) has the molecular formula C22H22ClN3O4S2 and a molecular weight of 492.02 g/mol. Its IUPAC name is 3-chloro-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1-benzothiophene-2-carboxamide
PubChem CID24981830
Molecular FormulaC22H22ClN3O4S2
Molecular Weight492.02 g/mol
Exact Mass491.07
IUPAC Name3-chloro-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CNC(=O)c3sc4ccccc4c3Cl)CC2)cc1
InChIInChI=1S/C22H22ClN3O4S2/c1-15-6-8-16(9-7-15)32(29,30)26-12-10-25(11-13-26)19(27)14-24-22(28)21-20(23)17-4-2-3-5-18(17)31-21/h2-9H,10-14H2,1H3,(H,24,28)
InChIKeyACCBRVRXYBYPOY-UHFFFAOYSA-N
XLogP3.13
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.02
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-(2-(3-(2-chlorophenylsulfonyl)ureido)ethyl)phenyl)-N,N,5,7-tetramethylbenzo[b]thiophene-2-carboxamide
CID 53323177
3-(4-(2-(3-(4-chlorophenylsulfonyl)ureido)ethyl)phenyl)-N,N,5,7-tetramethylbenzo[b]thiophene-2-carboxamide
CID 53325840
N-{(1S)-1-[({3-[[(2,4-dichlorophenyl)sulfonyl](methyl)amino]propyl}amino)carbonyl]-3-methylbutyl}-1-benzothiophene-2-carboxamide
CID 11713900
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1-benzothiophene-2-carboxamide
CID 24758175
1-[2-(1-benzothiophen-3-yl)acetyl]-N-[(4-chlorophenyl)methyl]-2-methyl-N-[3-(methylsulfamoyl)propyl]azetidine-2-carboxamide
CID 89901463
3-chloro-N-[2-(4-sulfamoylphenyl)ethyl]-1-benzothiophene-2-carboxamide
CID 1080680
[4-(4-Methylphenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 2648555
N-benzyl-3-chloro-N-(1,1-dioxidotetrahydrothiophen-3-yl)-1-benzothiophene-2-carboxamide
CID 3586407
3-chloro-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 9111151
N-[2-(4-sulfamoylphenyl)ethyl]-1-benzothiophene-2-carboxamide
CID 9438056
3-chloro-N-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 25163811
5-chloro-N-[2-[[4-(2-sulfamoylphenyl)benzoyl]amino]ethyl]thiophene-2-carboxamide
CID 44392904

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1-benzothiophene-2-carboxamide (CID 24981830) is 3-chloro-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1-benzothiophene-2-carboxamide is Cc1ccc(S(=O)(=O)N2CCN(C(=O)CNC(=O)c3sc4ccccc4c3Cl)CC2)cc1.
What is the InChIKey of 3-chloro-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1-benzothiophene-2-carboxamide?
The InChIKey is ACCBRVRXYBYPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O4S2/c1-15-6-8-16(9-7-15)32(29,30)26-12-10-25(11-13-26)19(27)14-24-22(28)21-20(23)17-4-2-3-5-18(17)31-21/h2-9H,10-14H2,1H3,(H,24,28).
What are the key properties of 3-chloro-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 492.02 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 24981830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).