N-(3,3-dimethyl-10-oxo-2,4-dihydropyrimido[1,2-a]indol-8-yl)-3-(trifluoromethyl)benzenesulfonamide

C20H18F3N3O3S — CID 11503023

IUPACN-(3,3-dimethyl-10-oxo-2,4-dihydropyrimido[1,2-a]indol-8-yl)-3-(trifluoromethyl)benzenesulfonamide
SMILESCC1(C)CN=C2C(=O)c3cc(NS(=O)(=O)c4cccc(C(F)(F)F)c4)ccc3N2C1
InChIInChI=1S/C20H18F3N3O3S/c1-19(2)10-24-18-17(27)15-9-13(6-7-16(15)26(18)11-19)25-30(28,29)14-5-3-4-12(8-14)20(21,22)23/h3-9,25H,10-11H2,1-2H3
InChIKeyAUSHWDXCHHJSSL-UHFFFAOYSA-N
MW437.44 g/mol
LogP3.95
Rot. Bonds3

About N-(3,3-dimethyl-10-oxo-2,4-dihydropyrimido[1,2-a]indol-8-yl)-3-(trifluoromethyl)benzenesulfonamide

N-(3,3-dimethyl-10-oxo-2,4-dihydropyrimido[1,2-a]indol-8-yl)-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 11503023) has the molecular formula C20H18F3N3O3S and a molecular weight of 437.44 g/mol. Its IUPAC name is N-(3,3-dimethyl-10-oxo-2,4-dihydropyrimido[1,2-a]indol-8-yl)-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(3,3-dimethyl-10-oxo-2,4-dihydropyrimido[1,2-a]indol-8-yl)-3-(trifluoromethyl)benzenesulfonamide
PubChem CID11503023
Molecular FormulaC20H18F3N3O3S
Molecular Weight437.44 g/mol
Exact Mass437.10
IUPAC NameN-(3,3-dimethyl-10-oxo-2,4-dihydropyrimido[1,2-a]indol-8-yl)-3-(trifluoromethyl)benzenesulfonamide
SMILESCC1(C)CN=C2C(=O)c3cc(NS(=O)(=O)c4cccc(C(F)(F)F)c4)ccc3N2C1
InChIInChI=1S/C20H18F3N3O3S/c1-19(2)10-24-18-17(27)15-9-13(6-7-16(15)26(18)11-19)25-30(28,29)14-5-3-4-12(8-14)20(21,22)23/h3-9,25H,10-11H2,1-2H3
InChIKeyAUSHWDXCHHJSSL-UHFFFAOYSA-N
XLogP3.95
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethyl-10-oxo-2,4-dihydropyrimido[1,2-a]indol-8-yl)-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-(3,3-dimethyl-10-oxo-2,4-dihydropyrimido[1,2-a]indol-8-yl)-3-(trifluoromethyl)benzenesulfonamide (CID 11503023) is N-(3,3-dimethyl-10-oxo-2,4-dihydropyrimido[1,2-a]indol-8-yl)-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-(3,3-dimethyl-10-oxo-2,4-dihydropyrimido[1,2-a]indol-8-yl)-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-(3,3-dimethyl-10-oxo-2,4-dihydropyrimido[1,2-a]indol-8-yl)-3-(trifluoromethyl)benzenesulfonamide is CC1(C)CN=C2C(=O)c3cc(NS(=O)(=O)c4cccc(C(F)(F)F)c4)ccc3N2C1.
What is the InChIKey of N-(3,3-dimethyl-10-oxo-2,4-dihydropyrimido[1,2-a]indol-8-yl)-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is AUSHWDXCHHJSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O3S/c1-19(2)10-24-18-17(27)15-9-13(6-7-16(15)26(18)11-19)25-30(28,29)14-5-3-4-12(8-14)20(21,22)23/h3-9,25H,10-11H2,1-2H3.
What are the key properties of N-(3,3-dimethyl-10-oxo-2,4-dihydropyrimido[1,2-a]indol-8-yl)-3-(trifluoromethyl)benzenesulfonamide?
N-(3,3-dimethyl-10-oxo-2,4-dihydropyrimido[1,2-a]indol-8-yl)-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 437.44 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethyl-10-oxo-2,4-dihydropyrimido[1,2-a]indol-8-yl)-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 11503023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).