N-[4-[3-cyano-1-methyl-6-(trifluoromethoxy)indol-2-yl]phenyl]-N-methylethanesulfonamide

C20H18F3N3O3S — CID 58724749

IUPACN-[4-[3-cyano-1-methyl-6-(trifluoromethoxy)indol-2-yl]phenyl]-N-methylethanesulfonamide
SMILESCCS(=O)(=O)N(C)c1ccc(-c2c(C#N)c3ccc(OC(F)(F)F)cc3n2C)cc1
InChIInChI=1S/C20H18F3N3O3S/c1-4-30(27,28)26(3)14-7-5-13(6-8-14)19-17(12-24)16-10-9-15(29-20(21,22)23)11-18(16)25(19)2/h5-11H,4H2,1-3H3
InChIKeySXCQDWOGKBRBTP-UHFFFAOYSA-N
MW437.44 g/mol
LogP4.40
Rot. Bonds5

About N-[4-[3-cyano-1-methyl-6-(trifluoromethoxy)indol-2-yl]phenyl]-N-methylethanesulfonamide

N-[4-[3-cyano-1-methyl-6-(trifluoromethoxy)indol-2-yl]phenyl]-N-methylethanesulfonamide (PubChem CID 58724749) has the molecular formula C20H18F3N3O3S and a molecular weight of 437.44 g/mol. Its IUPAC name is N-[4-[3-cyano-1-methyl-6-(trifluoromethoxy)indol-2-yl]phenyl]-N-methylethanesulfonamide.

Molecular Properties

Compound NameN-[4-[3-cyano-1-methyl-6-(trifluoromethoxy)indol-2-yl]phenyl]-N-methylethanesulfonamide
PubChem CID58724749
Molecular FormulaC20H18F3N3O3S
Molecular Weight437.44 g/mol
Exact Mass437.10
IUPAC NameN-[4-[3-cyano-1-methyl-6-(trifluoromethoxy)indol-2-yl]phenyl]-N-methylethanesulfonamide
SMILESCCS(=O)(=O)N(C)c1ccc(-c2c(C#N)c3ccc(OC(F)(F)F)cc3n2C)cc1
InChIInChI=1S/C20H18F3N3O3S/c1-4-30(27,28)26(3)14-7-5-13(6-8-14)19-17(12-24)16-10-9-15(29-20(21,22)23)11-18(16)25(19)2/h5-11H,4H2,1-3H3
InChIKeySXCQDWOGKBRBTP-UHFFFAOYSA-N
XLogP4.40
TPSA75.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(3-cyano-6-methoxy-1-methylindol-2-yl)phenyl]-N-methylethanesulfonamide
CID 58694320
6-methoxy-1-methyl-2-[4-(trifluoromethoxy)phenyl]indole-3-carbonitrile
CID 143184569
N-[4-(3-cyano-6-methoxy-1-methylindol-2-yl)phenyl]-N-ethylmethanesulfinamide
CID 143184867
N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]-N-methylmethanesulfonamide
CID 59425065
N-[4-(3-cyano-1-hexyl-6-methoxyindol-2-yl)phenyl]-N-methylmethanesulfonamide
CID 143184513
N-[4-[3-cyano-6-(difluoromethoxy)-1-methylindol-2-yl]phenyl]methanesulfonamide
CID 58694164
6-[amino(propylsulfanyl)amino]-2-(4-ethoxyphenyl)-1-methylindole-3-carbonitrile
CID 143184339
N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]-N-methyl-2-pyrrolidin-1-ylethanesulfonamide;N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]-N-methyl-2-thiomorpholin-4-ylethanesulfonamide;N-[4-(3-cyano-6-methoxy-1-methylindol-2-yl)phenyl]-N-methylethanesulfonamide;N-[4-(3-cyano-6-methoxy-1-propan-2-ylindol-2-yl)phenyl]-N-methylmethanesulfonamide;N-[4-(3-cyano-6-methoxy-1-propylindol-2-yl)phenyl]-N-methylmethanesulfonamide
CID 162132608
1-ethyl-2-[4-(hydroperoxymethylamino)phenyl]-6-(trifluoromethoxy)indole-3-carbonitrile
CID 143511546
N-[2-[4-(3-cyano-6-methoxy-1-methylindol-2-yl)phenyl]ethyl]methanesulfonamide
CID 143185159
N-[4-(3-cyano-6-hydroxy-1-methylindol-2-yl)phenyl]-N-methylmethanesulfinamide
CID 143185330
N-[4-[3-cyano-6-(difluoromethoxy)-1-propan-2-ylindol-2-yl]phenyl]-N-ethylacetamide
CID 143184251

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-cyano-1-methyl-6-(trifluoromethoxy)indol-2-yl]phenyl]-N-methylethanesulfonamide?
The IUPAC name of N-[4-[3-cyano-1-methyl-6-(trifluoromethoxy)indol-2-yl]phenyl]-N-methylethanesulfonamide (CID 58724749) is N-[4-[3-cyano-1-methyl-6-(trifluoromethoxy)indol-2-yl]phenyl]-N-methylethanesulfonamide.
What is the SMILES notation for N-[4-[3-cyano-1-methyl-6-(trifluoromethoxy)indol-2-yl]phenyl]-N-methylethanesulfonamide?
The canonical SMILES for N-[4-[3-cyano-1-methyl-6-(trifluoromethoxy)indol-2-yl]phenyl]-N-methylethanesulfonamide is CCS(=O)(=O)N(C)c1ccc(-c2c(C#N)c3ccc(OC(F)(F)F)cc3n2C)cc1.
What is the InChIKey of N-[4-[3-cyano-1-methyl-6-(trifluoromethoxy)indol-2-yl]phenyl]-N-methylethanesulfonamide?
The InChIKey is SXCQDWOGKBRBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O3S/c1-4-30(27,28)26(3)14-7-5-13(6-8-14)19-17(12-24)16-10-9-15(29-20(21,22)23)11-18(16)25(19)2/h5-11H,4H2,1-3H3.
What are the key properties of N-[4-[3-cyano-1-methyl-6-(trifluoromethoxy)indol-2-yl]phenyl]-N-methylethanesulfonamide?
N-[4-[3-cyano-1-methyl-6-(trifluoromethoxy)indol-2-yl]phenyl]-N-methylethanesulfonamide has a molecular weight of 437.44 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-cyano-1-methyl-6-(trifluoromethoxy)indol-2-yl]phenyl]-N-methylethanesulfonamide is sourced from PubChem (CID 58724749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).