1-ethyl-N-[(4-methylphenyl)methyl]-2-oxobenzo[cd]indole-6-sulfonamide

C21H20N2O3S — CID 118200153

IUPAC1-ethyl-N-[(4-methylphenyl)methyl]-2-oxobenzo[cd]indole-6-sulfonamide
SMILESCCN1C(=O)c2cccc3c(S(=O)(=O)NCc4ccc(C)cc4)ccc1c23
InChIInChI=1S/C21H20N2O3S/c1-3-23-18-11-12-19(16-5-4-6-17(20(16)18)21(23)24)27(25,26)22-13-15-9-7-14(2)8-10-15/h4-12,22H,3,13H2,1-2H3
InChIKeyCHTKQKSSDOCRRB-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.61
Rot. Bonds5

About 1-ethyl-N-[(4-methylphenyl)methyl]-2-oxobenzo[cd]indole-6-sulfonamide

1-ethyl-N-[(4-methylphenyl)methyl]-2-oxobenzo[cd]indole-6-sulfonamide (PubChem CID 118200153) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is 1-ethyl-N-[(4-methylphenyl)methyl]-2-oxobenzo[cd]indole-6-sulfonamide.

Molecular Properties

Compound Name1-ethyl-N-[(4-methylphenyl)methyl]-2-oxobenzo[cd]indole-6-sulfonamide
PubChem CID118200153
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC Name1-ethyl-N-[(4-methylphenyl)methyl]-2-oxobenzo[cd]indole-6-sulfonamide
SMILESCCN1C(=O)c2cccc3c(S(=O)(=O)NCc4ccc(C)cc4)ccc1c23
InChIInChI=1S/C21H20N2O3S/c1-3-23-18-11-12-19(16-5-4-6-17(20(16)18)21(23)24)27(25,26)22-13-15-9-7-14(2)8-10-15/h4-12,22H,3,13H2,1-2H3
InChIKeyCHTKQKSSDOCRRB-UHFFFAOYSA-N
XLogP3.61
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[(4-methylphenyl)methyl]-2-oxobenzo[cd]indole-6-sulfonamide?
The IUPAC name of 1-ethyl-N-[(4-methylphenyl)methyl]-2-oxobenzo[cd]indole-6-sulfonamide (CID 118200153) is 1-ethyl-N-[(4-methylphenyl)methyl]-2-oxobenzo[cd]indole-6-sulfonamide.
What is the SMILES notation for 1-ethyl-N-[(4-methylphenyl)methyl]-2-oxobenzo[cd]indole-6-sulfonamide?
The canonical SMILES for 1-ethyl-N-[(4-methylphenyl)methyl]-2-oxobenzo[cd]indole-6-sulfonamide is CCN1C(=O)c2cccc3c(S(=O)(=O)NCc4ccc(C)cc4)ccc1c23.
What is the InChIKey of 1-ethyl-N-[(4-methylphenyl)methyl]-2-oxobenzo[cd]indole-6-sulfonamide?
The InChIKey is CHTKQKSSDOCRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S/c1-3-23-18-11-12-19(16-5-4-6-17(20(16)18)21(23)24)27(25,26)22-13-15-9-7-14(2)8-10-15/h4-12,22H,3,13H2,1-2H3.
What are the key properties of 1-ethyl-N-[(4-methylphenyl)methyl]-2-oxobenzo[cd]indole-6-sulfonamide?
1-ethyl-N-[(4-methylphenyl)methyl]-2-oxobenzo[cd]indole-6-sulfonamide has a molecular weight of 380.47 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[(4-methylphenyl)methyl]-2-oxobenzo[cd]indole-6-sulfonamide is sourced from PubChem (CID 118200153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).