5-chloro-4-[[3,3-dimethyl-5-(trifluoromethoxy)-2H-indol-1-yl]methyl]-2-fluorobenzenesulfinamide

C18H17ClF4N2O2S — CID 145181769

IUPAC5-chloro-4-[[3,3-dimethyl-5-(trifluoromethoxy)-2H-indol-1-yl]methyl]-2-fluorobenzenesulfinamide
SMILESCC1(C)CN(Cc2cc(F)c(S(N)=O)cc2Cl)c2ccc(OC(F)(F)F)cc21
InChIInChI=1S/C18H17ClF4N2O2S/c1-17(2)9-25(8-10-5-14(20)16(28(24)26)7-13(10)19)15-4-3-11(6-12(15)17)27-18(21,22)23/h3-7H,8-9,24H2,1-2H3
InChIKeyVYXDGHRPUDXUSR-UHFFFAOYSA-N
MW436.86 g/mol
LogP4.66
Rot. Bonds4

About 5-chloro-4-[[3,3-dimethyl-5-(trifluoromethoxy)-2H-indol-1-yl]methyl]-2-fluorobenzenesulfinamide

5-chloro-4-[[3,3-dimethyl-5-(trifluoromethoxy)-2H-indol-1-yl]methyl]-2-fluorobenzenesulfinamide (PubChem CID 145181769) has the molecular formula C18H17ClF4N2O2S and a molecular weight of 436.86 g/mol. Its IUPAC name is 5-chloro-4-[[3,3-dimethyl-5-(trifluoromethoxy)-2H-indol-1-yl]methyl]-2-fluorobenzenesulfinamide.

Molecular Properties

Compound Name5-chloro-4-[[3,3-dimethyl-5-(trifluoromethoxy)-2H-indol-1-yl]methyl]-2-fluorobenzenesulfinamide
PubChem CID145181769
Molecular FormulaC18H17ClF4N2O2S
Molecular Weight436.86 g/mol
Exact Mass436.06
IUPAC Name5-chloro-4-[[3,3-dimethyl-5-(trifluoromethoxy)-2H-indol-1-yl]methyl]-2-fluorobenzenesulfinamide
SMILESCC1(C)CN(Cc2cc(F)c(S(N)=O)cc2Cl)c2ccc(OC(F)(F)F)cc21
InChIInChI=1S/C18H17ClF4N2O2S/c1-17(2)9-25(8-10-5-14(20)16(28(24)26)7-13(10)19)15-4-3-11(6-12(15)17)27-18(21,22)23/h3-7H,8-9,24H2,1-2H3
InChIKeyVYXDGHRPUDXUSR-UHFFFAOYSA-N
XLogP4.66
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.86
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[3,3-dimethyl-5-(trifluoromethoxy)-2H-indol-1-yl]methyl]-2-fluorobenzenesulfinamide?
The IUPAC name of 5-chloro-4-[[3,3-dimethyl-5-(trifluoromethoxy)-2H-indol-1-yl]methyl]-2-fluorobenzenesulfinamide (CID 145181769) is 5-chloro-4-[[3,3-dimethyl-5-(trifluoromethoxy)-2H-indol-1-yl]methyl]-2-fluorobenzenesulfinamide.
What is the SMILES notation for 5-chloro-4-[[3,3-dimethyl-5-(trifluoromethoxy)-2H-indol-1-yl]methyl]-2-fluorobenzenesulfinamide?
The canonical SMILES for 5-chloro-4-[[3,3-dimethyl-5-(trifluoromethoxy)-2H-indol-1-yl]methyl]-2-fluorobenzenesulfinamide is CC1(C)CN(Cc2cc(F)c(S(N)=O)cc2Cl)c2ccc(OC(F)(F)F)cc21.
What is the InChIKey of 5-chloro-4-[[3,3-dimethyl-5-(trifluoromethoxy)-2H-indol-1-yl]methyl]-2-fluorobenzenesulfinamide?
The InChIKey is VYXDGHRPUDXUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF4N2O2S/c1-17(2)9-25(8-10-5-14(20)16(28(24)26)7-13(10)19)15-4-3-11(6-12(15)17)27-18(21,22)23/h3-7H,8-9,24H2,1-2H3.
What are the key properties of 5-chloro-4-[[3,3-dimethyl-5-(trifluoromethoxy)-2H-indol-1-yl]methyl]-2-fluorobenzenesulfinamide?
5-chloro-4-[[3,3-dimethyl-5-(trifluoromethoxy)-2H-indol-1-yl]methyl]-2-fluorobenzenesulfinamide has a molecular weight of 436.86 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[3,3-dimethyl-5-(trifluoromethoxy)-2H-indol-1-yl]methyl]-2-fluorobenzenesulfinamide is sourced from PubChem (CID 145181769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).