1-ethyl-6-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzo[cd]indol-2-one

C18H22N3O3S+ — CID 3388445

IUPAC1-ethyl-6-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzo[cd]indol-2-one
SMILESCCN1C(=O)c2cccc3c(S(=O)(=O)N4CC[NH+](C)CC4)ccc1c23
InChIInChI=1S/C18H21N3O3S/c1-3-21-15-7-8-16(13-5-4-6-14(17(13)15)18(21)22)25(23,24)20-11-9-19(2)10-12-20/h4-8H,3,9-12H2,1-2H3/p+1
InChIKeyBANMNYYEVCPWPN-UHFFFAOYSA-O
MW360.46 g/mol
LogP0.34
Rot. Bonds3

About 1-ethyl-6-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzo[cd]indol-2-one

1-ethyl-6-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzo[cd]indol-2-one (PubChem CID 3388445) has the molecular formula C18H22N3O3S+ and a molecular weight of 360.46 g/mol. Its IUPAC name is 1-ethyl-6-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzo[cd]indol-2-one.

Molecular Properties

Compound Name1-ethyl-6-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzo[cd]indol-2-one
PubChem CID3388445
Molecular FormulaC18H22N3O3S+
Molecular Weight360.46 g/mol
Exact Mass360.14
IUPAC Name1-ethyl-6-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzo[cd]indol-2-one
SMILESCCN1C(=O)c2cccc3c(S(=O)(=O)N4CC[NH+](C)CC4)ccc1c23
InChIInChI=1S/C18H21N3O3S/c1-3-21-15-7-8-16(13-5-4-6-14(17(13)15)18(21)22)25(23,24)20-11-9-19(2)10-12-20/h4-8H,3,9-12H2,1-2H3/p+1
InChIKeyBANMNYYEVCPWPN-UHFFFAOYSA-O
XLogP0.34
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzo[cd]indol-2-one?
The IUPAC name of 1-ethyl-6-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzo[cd]indol-2-one (CID 3388445) is 1-ethyl-6-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzo[cd]indol-2-one.
What is the SMILES notation for 1-ethyl-6-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzo[cd]indol-2-one?
The canonical SMILES for 1-ethyl-6-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzo[cd]indol-2-one is CCN1C(=O)c2cccc3c(S(=O)(=O)N4CC[NH+](C)CC4)ccc1c23.
What is the InChIKey of 1-ethyl-6-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzo[cd]indol-2-one?
The InChIKey is BANMNYYEVCPWPN-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21N3O3S/c1-3-21-15-7-8-16(13-5-4-6-14(17(13)15)18(21)22)25(23,24)20-11-9-19(2)10-12-20/h4-8H,3,9-12H2,1-2H3/p+1.
What are the key properties of 1-ethyl-6-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzo[cd]indol-2-one?
1-ethyl-6-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzo[cd]indol-2-one has a molecular weight of 360.46 g/mol, XLogP of 0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzo[cd]indol-2-one is sourced from PubChem (CID 3388445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).