6-[2-[1-(4,5-dibromothiophen-2-yl)sulfonylpiperidin-2-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one

C26H26Br2N2O5S2 — CID 163500149

IUPAC6-[2-[1-(4,5-dibromothiophen-2-yl)sulfonylpiperidin-2-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one
SMILESCOCCCN1C(=O)c2cccc3c(CC(=O)C4CCCCN4S(=O)(=O)c4cc(Br)c(Br)s4)ccc1c23
InChIInChI=1S/C26H26Br2N2O5S2/c1-35-13-5-11-29-21-10-9-16(17-6-4-7-18(24(17)21)26(29)32)14-22(31)20-8-2-3-12-30(20)37(33,34)23-15-19(27)25(28)36-23/h4,6-7,9-10,15,20H,2-3,5,8,11-14H2,1H3
InChIKeyQTUCWCJTXIYCBH-UHFFFAOYSA-N
MW670.45 g/mol
LogP5.78
Rot. Bonds9

About 6-[2-[1-(4,5-dibromothiophen-2-yl)sulfonylpiperidin-2-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one

6-[2-[1-(4,5-dibromothiophen-2-yl)sulfonylpiperidin-2-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one (PubChem CID 163500149) has the molecular formula C26H26Br2N2O5S2 and a molecular weight of 670.45 g/mol. Its IUPAC name is 6-[2-[1-(4,5-dibromothiophen-2-yl)sulfonylpiperidin-2-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one.

Molecular Properties

Compound Name6-[2-[1-(4,5-dibromothiophen-2-yl)sulfonylpiperidin-2-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one
PubChem CID163500149
Molecular FormulaC26H26Br2N2O5S2
Molecular Weight670.45 g/mol
Exact Mass667.96
IUPAC Name6-[2-[1-(4,5-dibromothiophen-2-yl)sulfonylpiperidin-2-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one
SMILESCOCCCN1C(=O)c2cccc3c(CC(=O)C4CCCCN4S(=O)(=O)c4cc(Br)c(Br)s4)ccc1c23
InChIInChI=1S/C26H26Br2N2O5S2/c1-35-13-5-11-29-21-10-9-16(17-6-4-7-18(24(17)21)26(29)32)14-22(31)20-8-2-3-12-30(20)37(33,34)23-15-19(27)25(28)36-23/h4,6-7,9-10,15,20H,2-3,5,8,11-14H2,1H3
InChIKeyQTUCWCJTXIYCBH-UHFFFAOYSA-N
XLogP5.78
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.45
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[2-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-2-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one
CID 163520255
6-[2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpiperidin-4-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one
CID 163479201
1-(3-methoxypropyl)-6-[2-oxo-2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylsulfonyl)piperidin-3-yl]ethyl]benzo[cd]indol-2-one
CID 163503467
6-[2-oxo-2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]-1-(pyridin-4-ylmethyl)benzo[cd]indol-2-one
CID 163737884
6-[2-[1-(4-hydroxyphenyl)sulfonylpiperidin-3-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one;[4-[3-[2-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]acetyl]piperidin-1-yl]sulfonylphenyl] formate;1-(3-methylsulfonylpropyl)-6-[2-oxo-2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]benzo[cd]indol-2-one;thionitrous S-acid
CID 163426046
1-(3-methoxypropyl)-6-[2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]-2-oxoethyl]benzo[cd]indol-2-one
CID 163431739
1-(3,4-dimethoxyphenyl)sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-2-carboxamide
CID 163706330
6-[2-[1-[4-(4-fluorophenyl)phenyl]sulfonylpiperidin-3-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one;6-[2-[1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one
CID 163860228
1-(3-methoxypropyl)-6-[2-oxo-2-[1-(2-oxochromen-6-yl)sulfonylpiperidin-3-yl]ethyl]benzo[cd]indol-2-one
CID 163811069
6-[3-[2-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]acetyl]piperidin-1-yl]sulfonyl-1H-quinazoline-2,4-dione
CID 163914345
1-(4-acetamidophenyl)sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-2-carboxamide
CID 166751071
1-[4-(4-fluorophenyl)phenyl]sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-2-carboxamide
CID 166950164

Frequently Asked Questions

What is the IUPAC name of 6-[2-[1-(4,5-dibromothiophen-2-yl)sulfonylpiperidin-2-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one?
The IUPAC name of 6-[2-[1-(4,5-dibromothiophen-2-yl)sulfonylpiperidin-2-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one (CID 163500149) is 6-[2-[1-(4,5-dibromothiophen-2-yl)sulfonylpiperidin-2-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one.
What is the SMILES notation for 6-[2-[1-(4,5-dibromothiophen-2-yl)sulfonylpiperidin-2-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one?
The canonical SMILES for 6-[2-[1-(4,5-dibromothiophen-2-yl)sulfonylpiperidin-2-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one is COCCCN1C(=O)c2cccc3c(CC(=O)C4CCCCN4S(=O)(=O)c4cc(Br)c(Br)s4)ccc1c23.
What is the InChIKey of 6-[2-[1-(4,5-dibromothiophen-2-yl)sulfonylpiperidin-2-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one?
The InChIKey is QTUCWCJTXIYCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Br2N2O5S2/c1-35-13-5-11-29-21-10-9-16(17-6-4-7-18(24(17)21)26(29)32)14-22(31)20-8-2-3-12-30(20)37(33,34)23-15-19(27)25(28)36-23/h4,6-7,9-10,15,20H,2-3,5,8,11-14H2,1H3.
What are the key properties of 6-[2-[1-(4,5-dibromothiophen-2-yl)sulfonylpiperidin-2-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one?
6-[2-[1-(4,5-dibromothiophen-2-yl)sulfonylpiperidin-2-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one has a molecular weight of 670.45 g/mol, XLogP of 5.78, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[1-(4,5-dibromothiophen-2-yl)sulfonylpiperidin-2-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one is sourced from PubChem (CID 163500149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).