N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide

C26H27N3O6S2 — CID 16935221

IUPACN-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCCN1C(=O)c2cccc3c(NC(=O)C4CCN(S(=O)(=O)c5cccc(S(C)(=O)=O)c5)CC4)ccc1c23
InChIInChI=1S/C26H27N3O6S2/c1-3-29-23-11-10-22(20-8-5-9-21(24(20)23)26(29)31)27-25(30)17-12-14-28(15-13-17)37(34,35)19-7-4-6-18(16-19)36(2,32)33/h4-11,16-17H,3,12-15H2,1-2H3,(H,27,30)
InChIKeyHXLYJXIJOSRQQW-UHFFFAOYSA-N
MW541.65 g/mol
LogP3.26
Rot. Bonds6

About N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide

N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 16935221) has the molecular formula C26H27N3O6S2 and a molecular weight of 541.65 g/mol. Its IUPAC name is N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
PubChem CID16935221
Molecular FormulaC26H27N3O6S2
Molecular Weight541.65 g/mol
Exact Mass541.13
IUPAC NameN-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCCN1C(=O)c2cccc3c(NC(=O)C4CCN(S(=O)(=O)c5cccc(S(C)(=O)=O)c5)CC4)ccc1c23
InChIInChI=1S/C26H27N3O6S2/c1-3-29-23-11-10-22(20-8-5-9-21(24(20)23)26(29)31)27-25(30)17-12-14-28(15-13-17)37(34,35)19-7-4-6-18(16-19)36(2,32)33/h4-11,16-17H,3,12-15H2,1-2H3,(H,27,30)
InChIKeyHXLYJXIJOSRQQW-UHFFFAOYSA-N
XLogP3.26
TPSA120.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.65
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-methoxynaphthalen-1-yl)-1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
CID 16828633
N-(2-chlorophenyl)-1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
CID 16935229
N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 42427896
1-(1-benzothiophen-3-ylsulfonyl)-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-4-carboxamide
CID 166751261
4-[cyclopropyl(methyl)sulfamoyl]-N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)benzamide
CID 41363936
1-(4-fluorophenyl)sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-3-carboxamide
CID 166950150
N-(1,3-dioxoisoindol-5-yl)-1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
CID 16935227
1-ethyl-6-piperidin-1-ylsulfonylbenzo[cd]indol-2-one
CID 781532
N-(1-benzyl-2-oxobenzo[cd]indol-6-yl)-1-methylsulfonylpiperidine-2-carboxamide
CID 166950168
1-ethyl-6-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzo[cd]indol-2-one
CID 3388445
N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)pentanamide
CID 3238683
N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-4-methylbenzamide
CID 3998958

Frequently Asked Questions

What is the IUPAC name of N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide (CID 16935221) is N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide is CCN1C(=O)c2cccc3c(NC(=O)C4CCN(S(=O)(=O)c5cccc(S(C)(=O)=O)c5)CC4)ccc1c23.
What is the InChIKey of N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is HXLYJXIJOSRQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O6S2/c1-3-29-23-11-10-22(20-8-5-9-21(24(20)23)26(29)31)27-25(30)17-12-14-28(15-13-17)37(34,35)19-7-4-6-18(16-19)36(2,32)33/h4-11,16-17H,3,12-15H2,1-2H3,(H,27,30).
What are the key properties of N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide?
N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 541.65 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 16935221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).