5-chloro-N-(4-methoxy-2-piperazin-1-ylphenyl)-3-methyl-1-benzothiophene-2-sulfonamide

C20H22ClN3O3S2 — CID 142659771

IUPAC5-chloro-N-(4-methoxy-2-piperazin-1-ylphenyl)-3-methyl-1-benzothiophene-2-sulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)c(N2CCNCC2)c1
InChIInChI=1S/C20H22ClN3O3S2/c1-13-16-11-14(21)3-6-19(16)28-20(13)29(25,26)23-17-5-4-15(27-2)12-18(17)24-9-7-22-8-10-24/h3-6,11-12,22-23H,7-10H2,1-2H3
InChIKeyLIYLEDIVZJBQSI-UHFFFAOYSA-N
MW452.00 g/mol
LogP4.08
Rot. Bonds5

About 5-chloro-N-(4-methoxy-2-piperazin-1-ylphenyl)-3-methyl-1-benzothiophene-2-sulfonamide

5-chloro-N-(4-methoxy-2-piperazin-1-ylphenyl)-3-methyl-1-benzothiophene-2-sulfonamide (PubChem CID 142659771) has the molecular formula C20H22ClN3O3S2 and a molecular weight of 452.00 g/mol. Its IUPAC name is 5-chloro-N-(4-methoxy-2-piperazin-1-ylphenyl)-3-methyl-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-(4-methoxy-2-piperazin-1-ylphenyl)-3-methyl-1-benzothiophene-2-sulfonamide
PubChem CID142659771
Molecular FormulaC20H22ClN3O3S2
Molecular Weight452.00 g/mol
Exact Mass451.08
IUPAC Name5-chloro-N-(4-methoxy-2-piperazin-1-ylphenyl)-3-methyl-1-benzothiophene-2-sulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)c(N2CCNCC2)c1
InChIInChI=1S/C20H22ClN3O3S2/c1-13-16-11-14(21)3-6-19(16)28-20(13)29(25,26)23-17-5-4-15(27-2)12-18(17)24-9-7-22-8-10-24/h3-6,11-12,22-23H,7-10H2,1-2H3
InChIKeyLIYLEDIVZJBQSI-UHFFFAOYSA-N
XLogP4.08
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.00
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-N-(4-methoxy-3-piperazin-1-ylphenyl)-3-methyl-1-benzothiophene-2-sulfonamide;hydrochloride
CID 6918455
5-chloro-N-[2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-4-fluorophenyl]-3-methyl-1-benzothiophene-2-sulfonamide
CID 50943357
5-chloro-N,3-dimethyl-1-benzothiophene-2-sulfonamide
CID 23548743
1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-5-methoxy-4-piperazin-1-ylindole
CID 22015368
(3S)-1-[4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid
CID 118952778
1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-7-piperazin-1-yl-3,4-dihydro-2H-quinoline
CID 18465346
5-chloro-3-methyl-N-(4-methylphenyl)-1-benzothiophene-2-sulfonamide
CID 2824261
5-chloro-3-methyl-N-[3-(4-methylpiperazin-1-yl)-4-propan-2-yloxyphenyl]-1-benzothiophene-2-sulfonamide
CID 18180056
methyl 4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-ethylsulfonylbenzoate
CID 12045134
6-acetyl-3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-methylbenzenesulfonic acid
CID 141048962
5-chloro-3-methyl-N-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-1-benzothiophene-2-sulfonamide;hydrochloride
CID 67984159
1-(2-chloro-5-methoxyphenyl)piperazine
CID 18663028

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(4-methoxy-2-piperazin-1-ylphenyl)-3-methyl-1-benzothiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-(4-methoxy-2-piperazin-1-ylphenyl)-3-methyl-1-benzothiophene-2-sulfonamide (CID 142659771) is 5-chloro-N-(4-methoxy-2-piperazin-1-ylphenyl)-3-methyl-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-(4-methoxy-2-piperazin-1-ylphenyl)-3-methyl-1-benzothiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-(4-methoxy-2-piperazin-1-ylphenyl)-3-methyl-1-benzothiophene-2-sulfonamide is COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)c(N2CCNCC2)c1.
What is the InChIKey of 5-chloro-N-(4-methoxy-2-piperazin-1-ylphenyl)-3-methyl-1-benzothiophene-2-sulfonamide?
The InChIKey is LIYLEDIVZJBQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3S2/c1-13-16-11-14(21)3-6-19(16)28-20(13)29(25,26)23-17-5-4-15(27-2)12-18(17)24-9-7-22-8-10-24/h3-6,11-12,22-23H,7-10H2,1-2H3.
What are the key properties of 5-chloro-N-(4-methoxy-2-piperazin-1-ylphenyl)-3-methyl-1-benzothiophene-2-sulfonamide?
5-chloro-N-(4-methoxy-2-piperazin-1-ylphenyl)-3-methyl-1-benzothiophene-2-sulfonamide has a molecular weight of 452.00 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(4-methoxy-2-piperazin-1-ylphenyl)-3-methyl-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 142659771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).