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

C24H26N2O3S — CID 118200173

IUPACN-[(4-tert-butylphenyl)methyl]-1-ethyl-2-oxobenzo[cd]indole-6-sulfonamide
SMILESCCN1C(=O)c2cccc3c(S(=O)(=O)NCc4ccc(C(C)(C)C)cc4)ccc1c23
InChIInChI=1S/C24H26N2O3S/c1-5-26-20-13-14-21(18-7-6-8-19(22(18)20)23(26)27)30(28,29)25-15-16-9-11-17(12-10-16)24(2,3)4/h6-14,25H,5,15H2,1-4H3
InChIKeyADDPCDZUTDTKNU-UHFFFAOYSA-N
MW422.55 g/mol
LogP4.60
Rot. Bonds5

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

N-[(4-tert-butylphenyl)methyl]-1-ethyl-2-oxobenzo[cd]indole-6-sulfonamide (PubChem CID 118200173) has the molecular formula C24H26N2O3S and a molecular weight of 422.55 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-1-ethyl-2-oxobenzo[cd]indole-6-sulfonamide.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-1-ethyl-2-oxobenzo[cd]indole-6-sulfonamide
PubChem CID118200173
Molecular FormulaC24H26N2O3S
Molecular Weight422.55 g/mol
Exact Mass422.17
IUPAC NameN-[(4-tert-butylphenyl)methyl]-1-ethyl-2-oxobenzo[cd]indole-6-sulfonamide
SMILESCCN1C(=O)c2cccc3c(S(=O)(=O)NCc4ccc(C(C)(C)C)cc4)ccc1c23
InChIInChI=1S/C24H26N2O3S/c1-5-26-20-13-14-21(18-7-6-8-19(22(18)20)23(26)27)30(28,29)25-15-16-9-11-17(12-10-16)24(2,3)4/h6-14,25H,5,15H2,1-4H3
InChIKeyADDPCDZUTDTKNU-UHFFFAOYSA-N
XLogP4.60
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-ethyl-N-[(4-methylphenyl)methyl]-2-oxobenzo[cd]indole-6-sulfonamide
CID 118200153
1-ethyl-N-[(4-methoxyphenyl)methyl]-2-oxobenzo[cd]indole-6-sulfonamide
CID 90654880
1-ethyl-2-oxo-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzo[cd]indole-6-sulfonamide
CID 118200169
N-(4-bromophenyl)-1-ethyl-2-oxobenzo[cd]indole-6-sulfonamide
CID 15944466
1-ethyl-2-oxo-N-(2,4,6-trimethylphenyl)benzo[cd]indole-6-sulfonamide
CID 15944491
1-ethyl-N-(3-methylphenyl)-2-oxobenzo[cd]indole-6-sulfonamide
CID 15944531
6-tert-butyl-1-ethylbenzo[cd]indol-2-one
CID 71263524
1-ethyl-2-oxo-N-pyridin-3-ylbenzo[cd]indole-6-sulfonamide
CID 118197299
1-ethyl-2-oxo-N-(3,4,5-trimethoxyphenyl)benzo[cd]indole-6-sulfonamide
CID 118197350
1-ethyl-6-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzo[cd]indol-2-one
CID 3388445
N-(2,5-dimethoxyphenyl)-1-ethyl-2-oxobenzo[cd]indole-6-sulfonamide
CID 1244587
N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)benzenesulfonamide
CID 6611008

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-1-ethyl-2-oxobenzo[cd]indole-6-sulfonamide?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-1-ethyl-2-oxobenzo[cd]indole-6-sulfonamide (CID 118200173) is N-[(4-tert-butylphenyl)methyl]-1-ethyl-2-oxobenzo[cd]indole-6-sulfonamide.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-1-ethyl-2-oxobenzo[cd]indole-6-sulfonamide?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-1-ethyl-2-oxobenzo[cd]indole-6-sulfonamide is CCN1C(=O)c2cccc3c(S(=O)(=O)NCc4ccc(C(C)(C)C)cc4)ccc1c23.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-1-ethyl-2-oxobenzo[cd]indole-6-sulfonamide?
The InChIKey is ADDPCDZUTDTKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3S/c1-5-26-20-13-14-21(18-7-6-8-19(22(18)20)23(26)27)30(28,29)25-15-16-9-11-17(12-10-16)24(2,3)4/h6-14,25H,5,15H2,1-4H3.
What are the key properties of N-[(4-tert-butylphenyl)methyl]-1-ethyl-2-oxobenzo[cd]indole-6-sulfonamide?
N-[(4-tert-butylphenyl)methyl]-1-ethyl-2-oxobenzo[cd]indole-6-sulfonamide has a molecular weight of 422.55 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-1-ethyl-2-oxobenzo[cd]indole-6-sulfonamide is sourced from PubChem (CID 118200173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).