4-methyl-N-[2-[2-(trifluoromethylsulfanyl)-1H-indol-3-yl]ethyl]benzenesulfonamide

C18H17F3N2O2S2 — CID 71502039

IUPAC4-methyl-N-[2-[2-(trifluoromethylsulfanyl)-1H-indol-3-yl]ethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCc2c(SC(F)(F)F)[nH]c3ccccc23)cc1
InChIInChI=1S/C18H17F3N2O2S2/c1-12-6-8-13(9-7-12)27(24,25)22-11-10-15-14-4-2-3-5-16(14)23-17(15)26-18(19,20)21/h2-9,22-23H,10-11H2,1H3
InChIKeyHUIDQOHLXQDDPW-UHFFFAOYSA-N
MW414.47 g/mol
LogP4.61
Rot. Bonds6

About 4-methyl-N-[2-[2-(trifluoromethylsulfanyl)-1H-indol-3-yl]ethyl]benzenesulfonamide

4-methyl-N-[2-[2-(trifluoromethylsulfanyl)-1H-indol-3-yl]ethyl]benzenesulfonamide (PubChem CID 71502039) has the molecular formula C18H17F3N2O2S2 and a molecular weight of 414.47 g/mol. Its IUPAC name is 4-methyl-N-[2-[2-(trifluoromethylsulfanyl)-1H-indol-3-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[2-[2-(trifluoromethylsulfanyl)-1H-indol-3-yl]ethyl]benzenesulfonamide
PubChem CID71502039
Molecular FormulaC18H17F3N2O2S2
Molecular Weight414.47 g/mol
Exact Mass414.07
IUPAC Name4-methyl-N-[2-[2-(trifluoromethylsulfanyl)-1H-indol-3-yl]ethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCc2c(SC(F)(F)F)[nH]c3ccccc23)cc1
InChIInChI=1S/C18H17F3N2O2S2/c1-12-6-8-13(9-7-12)27(24,25)22-11-10-15-14-4-2-3-5-16(14)23-17(15)26-18(19,20)21/h2-9,22-23H,10-11H2,1H3
InChIKeyHUIDQOHLXQDDPW-UHFFFAOYSA-N
XLogP4.61
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl]-4-phenylbenzenesulfonamide
CID 24825401
butyl (E)-3-[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1H-indol-2-yl]prop-2-enoate
CID 45139309
4-[4-(dimethylamino)phenyl]-N-[2-[2-(4-methoxyphenyl)-1H-indol-3-yl]ethyl]benzenesulfonamide
CID 58615561
4-methyl-N-[10-[(4-methylphenyl)sulfonylamino]decyl]benzenesulfonamide
CID 12715316
3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indole-2-carboxylic acid
CID 11625805
N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-methylbenzenesulfonamide
CID 110717184
4-methyl-N-(4,4,4-trifluorobutyl)benzenesulfonamide
CID 138979627
9H-carbazole;4-methylbenzenesulfonic acid
CID 173038183
N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-4-propan-2-yloxybenzenesulfonamide
CID 113086277
N-[2-(4-tert-butylphenyl)ethyl]-4-methylbenzenesulfonamide
CID 171485871
N-[2-(methylamino)ethyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide
CID 119973372
N-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-4-tert-butylbenzenesulfonamide
CID 1260202

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[2-(trifluoromethylsulfanyl)-1H-indol-3-yl]ethyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[2-[2-(trifluoromethylsulfanyl)-1H-indol-3-yl]ethyl]benzenesulfonamide (CID 71502039) is 4-methyl-N-[2-[2-(trifluoromethylsulfanyl)-1H-indol-3-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[2-[2-(trifluoromethylsulfanyl)-1H-indol-3-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[2-[2-(trifluoromethylsulfanyl)-1H-indol-3-yl]ethyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NCCc2c(SC(F)(F)F)[nH]c3ccccc23)cc1.
What is the InChIKey of 4-methyl-N-[2-[2-(trifluoromethylsulfanyl)-1H-indol-3-yl]ethyl]benzenesulfonamide?
The InChIKey is HUIDQOHLXQDDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O2S2/c1-12-6-8-13(9-7-12)27(24,25)22-11-10-15-14-4-2-3-5-16(14)23-17(15)26-18(19,20)21/h2-9,22-23H,10-11H2,1H3.
What are the key properties of 4-methyl-N-[2-[2-(trifluoromethylsulfanyl)-1H-indol-3-yl]ethyl]benzenesulfonamide?
4-methyl-N-[2-[2-(trifluoromethylsulfanyl)-1H-indol-3-yl]ethyl]benzenesulfonamide has a molecular weight of 414.47 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-[2-(trifluoromethylsulfanyl)-1H-indol-3-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 71502039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).