1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-piperazin-1-ylindole

C21H20ClN3O2S2 — CID 10182109

IUPAC1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-piperazin-1-ylindole
SMILESCc1c(S(=O)(=O)n2ccc3c(N4CCNCC4)cccc32)sc2ccc(Cl)cc12
InChIInChI=1S/C21H20ClN3O2S2/c1-14-17-13-15(22)5-6-20(17)28-21(14)29(26,27)25-10-7-16-18(3-2-4-19(16)25)24-11-8-23-9-12-24/h2-7,10,13,23H,8-9,11-12H2,1H3
InChIKeyBWSUCEKJIUFWEW-UHFFFAOYSA-N
MW446.00 g/mol
LogP4.46
Rot. Bonds3

About 1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-piperazin-1-ylindole

1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-piperazin-1-ylindole (PubChem CID 10182109) has the molecular formula C21H20ClN3O2S2 and a molecular weight of 446.00 g/mol. Its IUPAC name is 1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-piperazin-1-ylindole.

Molecular Properties

Compound Name1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-piperazin-1-ylindole
PubChem CID10182109
Molecular FormulaC21H20ClN3O2S2
Molecular Weight446.00 g/mol
Exact Mass445.07
IUPAC Name1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-piperazin-1-ylindole
SMILESCc1c(S(=O)(=O)n2ccc3c(N4CCNCC4)cccc32)sc2ccc(Cl)cc12
InChIInChI=1S/C21H20ClN3O2S2/c1-14-17-13-15(22)5-6-20(17)28-21(14)29(26,27)25-10-7-16-18(3-2-4-19(16)25)24-11-8-23-9-12-24/h2-7,10,13,23H,8-9,11-12H2,1H3
InChIKeyBWSUCEKJIUFWEW-UHFFFAOYSA-N
XLogP4.46
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.00
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-piperazin-1-ylindole?
The IUPAC name of 1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-piperazin-1-ylindole (CID 10182109) is 1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-piperazin-1-ylindole.
What is the SMILES notation for 1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-piperazin-1-ylindole?
The canonical SMILES for 1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-piperazin-1-ylindole is Cc1c(S(=O)(=O)n2ccc3c(N4CCNCC4)cccc32)sc2ccc(Cl)cc12.
What is the InChIKey of 1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-piperazin-1-ylindole?
The InChIKey is BWSUCEKJIUFWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O2S2/c1-14-17-13-15(22)5-6-20(17)28-21(14)29(26,27)25-10-7-16-18(3-2-4-19(16)25)24-11-8-23-9-12-24/h2-7,10,13,23H,8-9,11-12H2,1H3.
What are the key properties of 1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-piperazin-1-ylindole?
1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-piperazin-1-ylindole has a molecular weight of 446.00 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-piperazin-1-ylindole is sourced from PubChem (CID 10182109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).