6-chloro-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonyl-3-methylindole

C20H22ClN3O3S — CID 118173772

IUPAC6-chloro-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonyl-3-methylindole
SMILESCOc1ccc(S(=O)(=O)n2cc(C)c3ccc(Cl)cc32)cc1N1CCNCC1
InChIInChI=1S/C20H22ClN3O3S/c1-14-13-24(18-11-15(21)3-5-17(14)18)28(25,26)16-4-6-20(27-2)19(12-16)23-9-7-22-8-10-23/h3-6,11-13,22H,7-10H2,1-2H3
InChIKeyXACBCOMHVYXIRY-UHFFFAOYSA-N
MW419.93 g/mol
LogP3.26
Rot. Bonds4

About 6-chloro-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonyl-3-methylindole

6-chloro-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonyl-3-methylindole (PubChem CID 118173772) has the molecular formula C20H22ClN3O3S and a molecular weight of 419.93 g/mol. Its IUPAC name is 6-chloro-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonyl-3-methylindole.

Molecular Properties

Compound Name6-chloro-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonyl-3-methylindole
PubChem CID118173772
Molecular FormulaC20H22ClN3O3S
Molecular Weight419.93 g/mol
Exact Mass419.11
IUPAC Name6-chloro-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonyl-3-methylindole
SMILESCOc1ccc(S(=O)(=O)n2cc(C)c3ccc(Cl)cc32)cc1N1CCNCC1
InChIInChI=1S/C20H22ClN3O3S/c1-14-13-24(18-11-15(21)3-5-17(14)18)28(25,26)16-4-6-20(27-2)19(12-16)23-9-7-22-8-10-23/h3-6,11-13,22H,7-10H2,1-2H3
InChIKeyXACBCOMHVYXIRY-UHFFFAOYSA-N
XLogP3.26
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.93
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-Bromo-1-(4-methoxy-3-piperazin-1-yl-benzenesulfonyl)-1H-indole
CID 44327759
N-[5-(6-chloroindol-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine
CID 67341609
5-bromo-1-((4-methoxy-3-(piperazin-1-yl)phenyl)sulfonyl)-3-methyl-1H-indole
CID 118173750
6-bromo-1-((4-methoxy-3-(piperazin-1-yl)phenyl)sulfonyl)-3-methyl-1H-indole
CID 118173755
6-fluoro-1-((4-methoxy-3-(piperazin-1-yl)phenyl)sulfonyl)-3-methyl-1H-indole
CID 118173771
5-chloro-1-((4-methoxy-3-(piperazin-1-yl)phenyl)sulfonyl)-3-methyl-1H-indole
CID 118173790
5-fluoro-1-((4-methoxy-3-(piperazin-1-yl)phenyl)sulfonyl)-3-methyl-1H-indole
CID 118173792
US9663498, Example 31
CID 118181414
US9663498, Example 27
CID 118181437
US9663498, Example 23
CID 118181441
US9663498, Example 25
CID 118181453
3-(difluoromethyl)-6-fluoro-1-((4-methoxy-3-(piperazin-1-yl) phenyl)sulfonyl)-1H-indole
CID 118181454

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonyl-3-methylindole?
The IUPAC name of 6-chloro-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonyl-3-methylindole (CID 118173772) is 6-chloro-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonyl-3-methylindole.
What is the SMILES notation for 6-chloro-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonyl-3-methylindole?
The canonical SMILES for 6-chloro-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonyl-3-methylindole is COc1ccc(S(=O)(=O)n2cc(C)c3ccc(Cl)cc32)cc1N1CCNCC1.
What is the InChIKey of 6-chloro-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonyl-3-methylindole?
The InChIKey is XACBCOMHVYXIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3S/c1-14-13-24(18-11-15(21)3-5-17(14)18)28(25,26)16-4-6-20(27-2)19(12-16)23-9-7-22-8-10-23/h3-6,11-13,22H,7-10H2,1-2H3.
What are the key properties of 6-chloro-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonyl-3-methylindole?
6-chloro-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonyl-3-methylindole has a molecular weight of 419.93 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonyl-3-methylindole is sourced from PubChem (CID 118173772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).