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

C25H26N2O5S — CID 41323898

IUPACN-(1-butyl-2-oxobenzo[cd]indol-6-yl)-3-(4-methoxyphenyl)sulfonylpropanamide
SMILESCCCCN1C(=O)c2cccc3c(NC(=O)CCS(=O)(=O)c4ccc(OC)cc4)ccc1c23
InChIInChI=1S/C25H26N2O5S/c1-3-4-15-27-22-13-12-21(19-6-5-7-20(24(19)22)25(27)29)26-23(28)14-16-33(30,31)18-10-8-17(32-2)9-11-18/h5-13H,3-4,14-16H2,1-2H3,(H,26,28)
InChIKeyHGUIENXKLCUITC-UHFFFAOYSA-N
MW466.56 g/mol
LogP4.41
Rot. Bonds9

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

N-(1-butyl-2-oxobenzo[cd]indol-6-yl)-3-(4-methoxyphenyl)sulfonylpropanamide (PubChem CID 41323898) has the molecular formula C25H26N2O5S and a molecular weight of 466.56 g/mol. Its IUPAC name is N-(1-butyl-2-oxobenzo[cd]indol-6-yl)-3-(4-methoxyphenyl)sulfonylpropanamide.

Molecular Properties

Compound NameN-(1-butyl-2-oxobenzo[cd]indol-6-yl)-3-(4-methoxyphenyl)sulfonylpropanamide
PubChem CID41323898
Molecular FormulaC25H26N2O5S
Molecular Weight466.56 g/mol
Exact Mass466.16
IUPAC NameN-(1-butyl-2-oxobenzo[cd]indol-6-yl)-3-(4-methoxyphenyl)sulfonylpropanamide
SMILESCCCCN1C(=O)c2cccc3c(NC(=O)CCS(=O)(=O)c4ccc(OC)cc4)ccc1c23
InChIInChI=1S/C25H26N2O5S/c1-3-4-15-27-22-13-12-21(19-6-5-7-20(24(19)22)25(27)29)26-23(28)14-16-33(30,31)18-10-8-17(32-2)9-11-18/h5-13H,3-4,14-16H2,1-2H3,(H,26,28)
InChIKeyHGUIENXKLCUITC-UHFFFAOYSA-N
XLogP4.41
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-3-(4-methylphenyl)sulfonylpropanamide
CID 41151522
N-(1-butyl-2-oxobenzo[cd]indol-6-yl)-2-(4-methylsulfonylphenyl)acetamide
CID 41139612
N-(1-butyl-2-oxobenzo[cd]indol-6-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 16863418
N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)pentanamide
CID 3238683
N-(1-butyl-2-oxobenzo[cd]indol-6-yl)-3,4,5-trimethoxybenzamide
CID 23822606
1-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-3-(4-methoxyphenyl)urea
CID 1068830
N-(1-butyl-2-oxobenzo[cd]indol-6-yl)-2,6-difluorobenzamide
CID 7136429
2-(benzenesulfonamido)-N-(1-butyl-2-oxobenzo[cd]indol-6-yl)benzamide
CID 121040722
N-(1-butyl-2-oxobenzo[cd]indol-6-yl)-2-(2,4-dichlorophenoxy)acetamide
CID 23911990
N-(2,3-dichlorophenyl)-3-(4-methoxyphenyl)sulfonylpropanamide
CID 41324012
N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-4-pentoxybenzamide
CID 4155639
N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-2-phenoxyacetamide
CID 3990187

Frequently Asked Questions

What is the IUPAC name of N-(1-butyl-2-oxobenzo[cd]indol-6-yl)-3-(4-methoxyphenyl)sulfonylpropanamide?
The IUPAC name of N-(1-butyl-2-oxobenzo[cd]indol-6-yl)-3-(4-methoxyphenyl)sulfonylpropanamide (CID 41323898) is N-(1-butyl-2-oxobenzo[cd]indol-6-yl)-3-(4-methoxyphenyl)sulfonylpropanamide.
What is the SMILES notation for N-(1-butyl-2-oxobenzo[cd]indol-6-yl)-3-(4-methoxyphenyl)sulfonylpropanamide?
The canonical SMILES for N-(1-butyl-2-oxobenzo[cd]indol-6-yl)-3-(4-methoxyphenyl)sulfonylpropanamide is CCCCN1C(=O)c2cccc3c(NC(=O)CCS(=O)(=O)c4ccc(OC)cc4)ccc1c23.
What is the InChIKey of N-(1-butyl-2-oxobenzo[cd]indol-6-yl)-3-(4-methoxyphenyl)sulfonylpropanamide?
The InChIKey is HGUIENXKLCUITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O5S/c1-3-4-15-27-22-13-12-21(19-6-5-7-20(24(19)22)25(27)29)26-23(28)14-16-33(30,31)18-10-8-17(32-2)9-11-18/h5-13H,3-4,14-16H2,1-2H3,(H,26,28).
What are the key properties of N-(1-butyl-2-oxobenzo[cd]indol-6-yl)-3-(4-methoxyphenyl)sulfonylpropanamide?
N-(1-butyl-2-oxobenzo[cd]indol-6-yl)-3-(4-methoxyphenyl)sulfonylpropanamide has a molecular weight of 466.56 g/mol, XLogP of 4.41, 9 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)-3-(4-methoxyphenyl)sulfonylpropanamide is sourced from PubChem (CID 41323898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).