6-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]methyl]isoquinolin-1-amine

C22H21ClN4O2S2 — CID 141012328

IUPAC6-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]methyl]isoquinolin-1-amine
SMILESNc1nccc2cc(CN3CCN(S(=O)(=O)c4cc5ccc(Cl)cc5s4)CC3)ccc12
InChIInChI=1S/C22H21ClN4O2S2/c23-18-3-2-17-12-21(30-20(17)13-18)31(28,29)27-9-7-26(8-10-27)14-15-1-4-19-16(11-15)5-6-25-22(19)24/h1-6,11-13H,7-10,14H2,(H2,24,25)
InChIKeyVXIHKRNFGJVRRI-UHFFFAOYSA-N
MW473.02 g/mol
LogP4.19
Rot. Bonds4

About 6-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]methyl]isoquinolin-1-amine

6-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]methyl]isoquinolin-1-amine (PubChem CID 141012328) has the molecular formula C22H21ClN4O2S2 and a molecular weight of 473.02 g/mol. Its IUPAC name is 6-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]methyl]isoquinolin-1-amine.

Molecular Properties

Compound Name6-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]methyl]isoquinolin-1-amine
PubChem CID141012328
Molecular FormulaC22H21ClN4O2S2
Molecular Weight473.02 g/mol
Exact Mass472.08
IUPAC Name6-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]methyl]isoquinolin-1-amine
SMILESNc1nccc2cc(CN3CCN(S(=O)(=O)c4cc5ccc(Cl)cc5s4)CC3)ccc12
InChIInChI=1S/C22H21ClN4O2S2/c23-18-3-2-17-12-21(30-20(17)13-18)31(28,29)27-9-7-26(8-10-27)14-15-1-4-19-16(11-15)5-6-25-22(19)24/h1-6,11-13H,7-10,14H2,(H2,24,25)
InChIKeyVXIHKRNFGJVRRI-UHFFFAOYSA-N
XLogP4.19
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.02
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]methyl]isoquinolin-1-amine?
The IUPAC name of 6-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]methyl]isoquinolin-1-amine (CID 141012328) is 6-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]methyl]isoquinolin-1-amine.
What is the SMILES notation for 6-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]methyl]isoquinolin-1-amine?
The canonical SMILES for 6-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]methyl]isoquinolin-1-amine is Nc1nccc2cc(CN3CCN(S(=O)(=O)c4cc5ccc(Cl)cc5s4)CC3)ccc12.
What is the InChIKey of 6-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]methyl]isoquinolin-1-amine?
The InChIKey is VXIHKRNFGJVRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O2S2/c23-18-3-2-17-12-21(30-20(17)13-18)31(28,29)27-9-7-26(8-10-27)14-15-1-4-19-16(11-15)5-6-25-22(19)24/h1-6,11-13H,7-10,14H2,(H2,24,25).
What are the key properties of 6-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]methyl]isoquinolin-1-amine?
6-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]methyl]isoquinolin-1-amine has a molecular weight of 473.02 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]methyl]isoquinolin-1-amine is sourced from PubChem (CID 141012328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).