4-[bis(2-methylpropyl)sulfamoyl]-N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)benzamide

C28H33N3O4S — CID 4062998

IUPAC4-[bis(2-methylpropyl)sulfamoyl]-N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)benzamide
SMILESCCN1C(=O)c2cccc3c(NC(=O)c4ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc4)ccc1c23
InChIInChI=1S/C28H33N3O4S/c1-6-31-25-15-14-24(22-8-7-9-23(26(22)25)28(31)33)29-27(32)20-10-12-21(13-11-20)36(34,35)30(16-18(2)3)17-19(4)5/h7-15,18-19H,6,16-17H2,1-5H3,(H,29,32)
InChIKeyBALYAVADMSTRNK-UHFFFAOYSA-N
MW507.66 g/mol
LogP5.37
Rot. Bonds9

About 4-[bis(2-methylpropyl)sulfamoyl]-N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)benzamide

4-[bis(2-methylpropyl)sulfamoyl]-N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)benzamide (PubChem CID 4062998) has the molecular formula C28H33N3O4S and a molecular weight of 507.66 g/mol. Its IUPAC name is 4-[bis(2-methylpropyl)sulfamoyl]-N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)benzamide.

Molecular Properties

Compound Name4-[bis(2-methylpropyl)sulfamoyl]-N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)benzamide
PubChem CID4062998
Molecular FormulaC28H33N3O4S
Molecular Weight507.66 g/mol
Exact Mass507.22
IUPAC Name4-[bis(2-methylpropyl)sulfamoyl]-N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)benzamide
SMILESCCN1C(=O)c2cccc3c(NC(=O)c4ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc4)ccc1c23
InChIInChI=1S/C28H33N3O4S/c1-6-31-25-15-14-24(22-8-7-9-23(26(22)25)28(31)33)29-27(32)20-10-12-21(13-11-20)36(34,35)30(16-18(2)3)17-19(4)5/h7-15,18-19H,6,16-17H2,1-5H3,(H,29,32)
InChIKeyBALYAVADMSTRNK-UHFFFAOYSA-N
XLogP5.37
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.66
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[cyclopropyl(methyl)sulfamoyl]-N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)benzamide
CID 41363936
N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-4-methylbenzamide
CID 3998958
4-(diethylamino)-N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)benzamide
CID 3290648
N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)pyridine-4-carboxamide
CID 681581
4-benzyl-N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)benzamide
CID 4208820
N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 42427896
N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-4-pentoxybenzamide
CID 4155639
N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-2-methylsulfanylbenzamide
CID 7565002
N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-3-(4-methylphenyl)sulfonylpropanamide
CID 41151522
N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)pentanamide
CID 3238683
N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)benzenesulfonamide
CID 6611008
4-chloro-N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)benzenesulfonamide
CID 1395662

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-methylpropyl)sulfamoyl]-N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)benzamide?
The IUPAC name of 4-[bis(2-methylpropyl)sulfamoyl]-N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)benzamide (CID 4062998) is 4-[bis(2-methylpropyl)sulfamoyl]-N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)benzamide.
What is the SMILES notation for 4-[bis(2-methylpropyl)sulfamoyl]-N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)benzamide?
The canonical SMILES for 4-[bis(2-methylpropyl)sulfamoyl]-N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)benzamide is CCN1C(=O)c2cccc3c(NC(=O)c4ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc4)ccc1c23.
What is the InChIKey of 4-[bis(2-methylpropyl)sulfamoyl]-N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)benzamide?
The InChIKey is BALYAVADMSTRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O4S/c1-6-31-25-15-14-24(22-8-7-9-23(26(22)25)28(31)33)29-27(32)20-10-12-21(13-11-20)36(34,35)30(16-18(2)3)17-19(4)5/h7-15,18-19H,6,16-17H2,1-5H3,(H,29,32).
What are the key properties of 4-[bis(2-methylpropyl)sulfamoyl]-N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)benzamide?
4-[bis(2-methylpropyl)sulfamoyl]-N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)benzamide has a molecular weight of 507.66 g/mol, XLogP of 5.37, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-methylpropyl)sulfamoyl]-N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)benzamide is sourced from PubChem (CID 4062998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).