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

C28H31N3O5S — CID 16863418

IUPACN-(1-butyl-2-oxobenzo[cd]indol-6-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
SMILESCCCCN1C(=O)c2cccc3c(NC(=O)C4CCCN(S(=O)(=O)c5ccc(OC)cc5)C4)ccc1c23
InChIInChI=1S/C28H31N3O5S/c1-3-4-17-31-25-15-14-24(22-8-5-9-23(26(22)25)28(31)33)29-27(32)19-7-6-16-30(18-19)37(34,35)21-12-10-20(36-2)11-13-21/h5,8-15,19H,3-4,6-7,16-18H2,1-2H3,(H,29,32)
InChIKeyRVMIPWHVTKTQKG-UHFFFAOYSA-N
MW521.64 g/mol
LogP4.65
Rot. Bonds8

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

N-(1-butyl-2-oxobenzo[cd]indol-6-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 16863418) has the molecular formula C28H31N3O5S and a molecular weight of 521.64 g/mol. Its IUPAC name is N-(1-butyl-2-oxobenzo[cd]indol-6-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-(1-butyl-2-oxobenzo[cd]indol-6-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
PubChem CID16863418
Molecular FormulaC28H31N3O5S
Molecular Weight521.64 g/mol
Exact Mass521.20
IUPAC NameN-(1-butyl-2-oxobenzo[cd]indol-6-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
SMILESCCCCN1C(=O)c2cccc3c(NC(=O)C4CCCN(S(=O)(=O)c5ccc(OC)cc5)C4)ccc1c23
InChIInChI=1S/C28H31N3O5S/c1-3-4-17-31-25-15-14-24(22-8-5-9-23(26(22)25)28(31)33)29-27(32)19-7-6-16-30(18-19)37(34,35)21-12-10-20(36-2)11-13-21/h5,8-15,19H,3-4,6-7,16-18H2,1-2H3,(H,29,32)
InChIKeyRVMIPWHVTKTQKG-UHFFFAOYSA-N
XLogP4.65
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.64
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-fluorophenyl)sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-3-carboxamide
CID 166950150
N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]-1-quinolin-8-ylsulfonylpiperidine-3-carboxamide
CID 162699196
N-(1-butyl-2-oxobenzo[cd]indol-6-yl)-3-(4-methoxyphenyl)sulfonylpropanamide
CID 41323898
N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 42427896
1-[(2-chloro-2,3-dihydrothiophen-5-yl)sulfonyl]-N-[1-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-2-oxobenzo[cd]indol-6-yl]piperidine-3-carboxamide
CID 166751341
1-(4-acetamidophenyl)sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-2-carboxamide
CID 166751071
1-(furan-2-ylsulfonyl)-N-[1-[2-(4-methylsulfonylcyclohexyl)ethyl]-2-oxobenzo[cd]indol-6-yl]piperidine-3-carboxamide
CID 166950195
1-(3,4-dimethoxyphenyl)sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-2-carboxamide
CID 163706330
1-[4-(4-fluorophenyl)phenyl]sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-2-carboxamide
CID 166950164
N-(3-acetamido-2-methylphenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 24673336
1-(1-benzothiophen-3-ylsulfonyl)-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-4-carboxamide
CID 166751261
N-(2-ethoxy-3-pyridinyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 55678773

Frequently Asked Questions

What is the IUPAC name of N-(1-butyl-2-oxobenzo[cd]indol-6-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-(1-butyl-2-oxobenzo[cd]indol-6-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide (CID 16863418) is N-(1-butyl-2-oxobenzo[cd]indol-6-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-(1-butyl-2-oxobenzo[cd]indol-6-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-(1-butyl-2-oxobenzo[cd]indol-6-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide is CCCCN1C(=O)c2cccc3c(NC(=O)C4CCCN(S(=O)(=O)c5ccc(OC)cc5)C4)ccc1c23.
What is the InChIKey of N-(1-butyl-2-oxobenzo[cd]indol-6-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is RVMIPWHVTKTQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O5S/c1-3-4-17-31-25-15-14-24(22-8-5-9-23(26(22)25)28(31)33)29-27(32)19-7-6-16-30(18-19)37(34,35)21-12-10-20(36-2)11-13-21/h5,8-15,19H,3-4,6-7,16-18H2,1-2H3,(H,29,32).
What are the key properties of N-(1-butyl-2-oxobenzo[cd]indol-6-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
N-(1-butyl-2-oxobenzo[cd]indol-6-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 521.64 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-butyl-2-oxobenzo[cd]indol-6-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 16863418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).