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

C20H17F3N4O3S — CID 90654874

IUPAC1-ethyl-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-2-oxobenzo[cd]indole-6-sulfonamide
SMILESCCN1C(=O)c2cccc3c(S(=O)(=O)NCc4nc(C)cc(C(F)(F)F)n4)ccc1c23
InChIInChI=1S/C20H17F3N4O3S/c1-3-27-14-7-8-15(12-5-4-6-13(18(12)14)19(27)28)31(29,30)24-10-17-25-11(2)9-16(26-17)20(21,22)23/h4-9,24H,3,10H2,1-2H3
InChIKeyGNUSAABXOXWQNT-UHFFFAOYSA-N
MW450.44 g/mol
LogP3.42
Rot. Bonds5

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

1-ethyl-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-2-oxobenzo[cd]indole-6-sulfonamide (PubChem CID 90654874) has the molecular formula C20H17F3N4O3S and a molecular weight of 450.44 g/mol. Its IUPAC name is 1-ethyl-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-2-oxobenzo[cd]indole-6-sulfonamide.

Molecular Properties

Compound Name1-ethyl-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-2-oxobenzo[cd]indole-6-sulfonamide
PubChem CID90654874
Molecular FormulaC20H17F3N4O3S
Molecular Weight450.44 g/mol
Exact Mass450.10
IUPAC Name1-ethyl-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-2-oxobenzo[cd]indole-6-sulfonamide
SMILESCCN1C(=O)c2cccc3c(S(=O)(=O)NCc4nc(C)cc(C(F)(F)F)n4)ccc1c23
InChIInChI=1S/C20H17F3N4O3S/c1-3-27-14-7-8-15(12-5-4-6-13(18(12)14)19(27)28)31(29,30)24-10-17-25-11(2)9-16(26-17)20(21,22)23/h4-9,24H,3,10H2,1-2H3
InChIKeyGNUSAABXOXWQNT-UHFFFAOYSA-N
XLogP3.42
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.44
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-2-oxobenzo[cd]indole-6-sulfonamide?
The IUPAC name of 1-ethyl-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-2-oxobenzo[cd]indole-6-sulfonamide (CID 90654874) is 1-ethyl-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-2-oxobenzo[cd]indole-6-sulfonamide.
What is the SMILES notation for 1-ethyl-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-2-oxobenzo[cd]indole-6-sulfonamide?
The canonical SMILES for 1-ethyl-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-2-oxobenzo[cd]indole-6-sulfonamide is CCN1C(=O)c2cccc3c(S(=O)(=O)NCc4nc(C)cc(C(F)(F)F)n4)ccc1c23.
What is the InChIKey of 1-ethyl-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-2-oxobenzo[cd]indole-6-sulfonamide?
The InChIKey is GNUSAABXOXWQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O3S/c1-3-27-14-7-8-15(12-5-4-6-13(18(12)14)19(27)28)31(29,30)24-10-17-25-11(2)9-16(26-17)20(21,22)23/h4-9,24H,3,10H2,1-2H3.
What are the key properties of 1-ethyl-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-2-oxobenzo[cd]indole-6-sulfonamide?
1-ethyl-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-2-oxobenzo[cd]indole-6-sulfonamide has a molecular weight of 450.44 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-2-oxobenzo[cd]indole-6-sulfonamide is sourced from PubChem (CID 90654874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).