N-[1,3-dimethyl-2-oxo-6-[3-(2,2,2-trifluoroethoxy)phenoxy]benzimidazol-5-yl]oxolane-3-sulfonamide

C21H22F3N3O6S — CID 118896846

IUPACN-[1,3-dimethyl-2-oxo-6-[3-(2,2,2-trifluoroethoxy)phenoxy]benzimidazol-5-yl]oxolane-3-sulfonamide
SMILESCn1c(=O)n(C)c2cc(Oc3cccc(OCC(F)(F)F)c3)c(NS(=O)(=O)C3CCOC3)cc21
InChIInChI=1S/C21H22F3N3O6S/c1-26-17-9-16(25-34(29,30)15-6-7-31-11-15)19(10-18(17)27(2)20(26)28)33-14-5-3-4-13(8-14)32-12-21(22,23)24/h3-5,8-10,15,25H,6-7,11-12H2,1-2H3
InChIKeyMNUYMFZAYWBOCA-UHFFFAOYSA-N
MW501.48 g/mol
LogP3.14
Rot. Bonds7

About N-[1,3-dimethyl-2-oxo-6-[3-(2,2,2-trifluoroethoxy)phenoxy]benzimidazol-5-yl]oxolane-3-sulfonamide

N-[1,3-dimethyl-2-oxo-6-[3-(2,2,2-trifluoroethoxy)phenoxy]benzimidazol-5-yl]oxolane-3-sulfonamide (PubChem CID 118896846) has the molecular formula C21H22F3N3O6S and a molecular weight of 501.48 g/mol. Its IUPAC name is N-[1,3-dimethyl-2-oxo-6-[3-(2,2,2-trifluoroethoxy)phenoxy]benzimidazol-5-yl]oxolane-3-sulfonamide.

Molecular Properties

Compound NameN-[1,3-dimethyl-2-oxo-6-[3-(2,2,2-trifluoroethoxy)phenoxy]benzimidazol-5-yl]oxolane-3-sulfonamide
PubChem CID118896846
Molecular FormulaC21H22F3N3O6S
Molecular Weight501.48 g/mol
Exact Mass501.12
IUPAC NameN-[1,3-dimethyl-2-oxo-6-[3-(2,2,2-trifluoroethoxy)phenoxy]benzimidazol-5-yl]oxolane-3-sulfonamide
SMILESCn1c(=O)n(C)c2cc(Oc3cccc(OCC(F)(F)F)c3)c(NS(=O)(=O)C3CCOC3)cc21
InChIInChI=1S/C21H22F3N3O6S/c1-26-17-9-16(25-34(29,30)15-6-7-31-11-15)19(10-18(17)27(2)20(26)28)33-14-5-3-4-13(8-14)32-12-21(22,23)24/h3-5,8-10,15,25H,6-7,11-12H2,1-2H3
InChIKeyMNUYMFZAYWBOCA-UHFFFAOYSA-N
XLogP3.14
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.48
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1,3-dimethyl-2-oxo-6-[3-(2,2,2-trifluoroethoxy)phenoxy]benzimidazol-5-yl]oxolane-3-sulfonamide?
The IUPAC name of N-[1,3-dimethyl-2-oxo-6-[3-(2,2,2-trifluoroethoxy)phenoxy]benzimidazol-5-yl]oxolane-3-sulfonamide (CID 118896846) is N-[1,3-dimethyl-2-oxo-6-[3-(2,2,2-trifluoroethoxy)phenoxy]benzimidazol-5-yl]oxolane-3-sulfonamide.
What is the SMILES notation for N-[1,3-dimethyl-2-oxo-6-[3-(2,2,2-trifluoroethoxy)phenoxy]benzimidazol-5-yl]oxolane-3-sulfonamide?
The canonical SMILES for N-[1,3-dimethyl-2-oxo-6-[3-(2,2,2-trifluoroethoxy)phenoxy]benzimidazol-5-yl]oxolane-3-sulfonamide is Cn1c(=O)n(C)c2cc(Oc3cccc(OCC(F)(F)F)c3)c(NS(=O)(=O)C3CCOC3)cc21.
What is the InChIKey of N-[1,3-dimethyl-2-oxo-6-[3-(2,2,2-trifluoroethoxy)phenoxy]benzimidazol-5-yl]oxolane-3-sulfonamide?
The InChIKey is MNUYMFZAYWBOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O6S/c1-26-17-9-16(25-34(29,30)15-6-7-31-11-15)19(10-18(17)27(2)20(26)28)33-14-5-3-4-13(8-14)32-12-21(22,23)24/h3-5,8-10,15,25H,6-7,11-12H2,1-2H3.
What are the key properties of N-[1,3-dimethyl-2-oxo-6-[3-(2,2,2-trifluoroethoxy)phenoxy]benzimidazol-5-yl]oxolane-3-sulfonamide?
N-[1,3-dimethyl-2-oxo-6-[3-(2,2,2-trifluoroethoxy)phenoxy]benzimidazol-5-yl]oxolane-3-sulfonamide has a molecular weight of 501.48 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-dimethyl-2-oxo-6-[3-(2,2,2-trifluoroethoxy)phenoxy]benzimidazol-5-yl]oxolane-3-sulfonamide is sourced from PubChem (CID 118896846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).