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

C23H22N2O4S — CID 41151522

IUPACN-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-3-(4-methylphenyl)sulfonylpropanamide
SMILESCCN1C(=O)c2cccc3c(NC(=O)CCS(=O)(=O)c4ccc(C)cc4)ccc1c23
InChIInChI=1S/C23H22N2O4S/c1-3-25-20-12-11-19(17-5-4-6-18(22(17)20)23(25)27)24-21(26)13-14-30(28,29)16-9-7-15(2)8-10-16/h4-12H,3,13-14H2,1-2H3,(H,24,26)
InChIKeyLVKZQMSTDUHHEQ-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.93
Rot. Bonds6

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

N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-3-(4-methylphenyl)sulfonylpropanamide (PubChem CID 41151522) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-3-(4-methylphenyl)sulfonylpropanamide.

Molecular Properties

Compound NameN-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-3-(4-methylphenyl)sulfonylpropanamide
PubChem CID41151522
Molecular FormulaC23H22N2O4S
Molecular Weight422.51 g/mol
Exact Mass422.13
IUPAC NameN-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-3-(4-methylphenyl)sulfonylpropanamide
SMILESCCN1C(=O)c2cccc3c(NC(=O)CCS(=O)(=O)c4ccc(C)cc4)ccc1c23
InChIInChI=1S/C23H22N2O4S/c1-3-25-20-12-11-19(17-5-4-6-18(22(17)20)23(25)27)24-21(26)13-14-30(28,29)16-9-7-15(2)8-10-16/h4-12H,3,13-14H2,1-2H3,(H,24,26)
InChIKeyLVKZQMSTDUHHEQ-UHFFFAOYSA-N
XLogP3.93
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-3-(4-methylphenyl)sulfonylpropanamide?
The IUPAC name of N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-3-(4-methylphenyl)sulfonylpropanamide (CID 41151522) is N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-3-(4-methylphenyl)sulfonylpropanamide.
What is the SMILES notation for N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-3-(4-methylphenyl)sulfonylpropanamide?
The canonical SMILES for N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-3-(4-methylphenyl)sulfonylpropanamide is CCN1C(=O)c2cccc3c(NC(=O)CCS(=O)(=O)c4ccc(C)cc4)ccc1c23.
What is the InChIKey of N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-3-(4-methylphenyl)sulfonylpropanamide?
The InChIKey is LVKZQMSTDUHHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4S/c1-3-25-20-12-11-19(17-5-4-6-18(22(17)20)23(25)27)24-21(26)13-14-30(28,29)16-9-7-15(2)8-10-16/h4-12H,3,13-14H2,1-2H3,(H,24,26).
What are the key properties of N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-3-(4-methylphenyl)sulfonylpropanamide?
N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-3-(4-methylphenyl)sulfonylpropanamide has a molecular weight of 422.51 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-3-(4-methylphenyl)sulfonylpropanamide is sourced from PubChem (CID 41151522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).