1-(4-methylphenyl)sulfonyl-5-(2,4,6-trifluorophenyl)indole

C21H14F3NO2S — CID 154722869

IUPAC1-(4-methylphenyl)sulfonyl-5-(2,4,6-trifluorophenyl)indole
SMILESCc1ccc(S(=O)(=O)n2ccc3cc(-c4c(F)cc(F)cc4F)ccc32)cc1
InChIInChI=1S/C21H14F3NO2S/c1-13-2-5-17(6-3-13)28(26,27)25-9-8-14-10-15(4-7-20(14)25)21-18(23)11-16(22)12-19(21)24/h2-12H,1H3
InChIKeyVHFKWLPFQASFGB-UHFFFAOYSA-N
MW401.41 g/mol
LogP5.27
Rot. Bonds3

About 1-(4-methylphenyl)sulfonyl-5-(2,4,6-trifluorophenyl)indole

1-(4-methylphenyl)sulfonyl-5-(2,4,6-trifluorophenyl)indole (PubChem CID 154722869) has the molecular formula C21H14F3NO2S and a molecular weight of 401.41 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-5-(2,4,6-trifluorophenyl)indole.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-5-(2,4,6-trifluorophenyl)indole
PubChem CID154722869
Molecular FormulaC21H14F3NO2S
Molecular Weight401.41 g/mol
Exact Mass401.07
IUPAC Name1-(4-methylphenyl)sulfonyl-5-(2,4,6-trifluorophenyl)indole
SMILESCc1ccc(S(=O)(=O)n2ccc3cc(-c4c(F)cc(F)cc4F)ccc32)cc1
InChIInChI=1S/C21H14F3NO2S/c1-13-2-5-17(6-3-13)28(26,27)25-9-8-14-10-15(4-7-20(14)25)21-18(23)11-16(22)12-19(21)24/h2-12H,1H3
InChIKeyVHFKWLPFQASFGB-UHFFFAOYSA-N
XLogP5.27
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.41
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-(3-Indolyl)ethyl)-P-toluenesulfonamide
CID 2737722
1-(Phenylsulfonyl)-1H-indole
CID 315017
1-Benzenesulfonyl-3-piperidin-3-yl-1H-indole
CID 9902533
4-(3-Quinolinyl)-Benzenesulfonamide
CID 122707123
N-[2-(1H-indol-3-yl)ethyl]benzenesulfonamide
CID 2475352
Substituted phenylsulfonyltryptamine, 11j
CID 23655465
4-[3-(2-Dimethylamino-ethyl)-indole-1-sulfonyl]-phenylamine
CID 23757270
N-[2-(1H-Indol-3-yl)-ethyl]4-pentyl-benzenesulfonamide
CID 3775371
n1-(4-Aminobenzenesulfonyl)skatole
CID 10356663
N-benzenesulfonylgramine antagonist, 8
CID 11723168
1-(p-Toluenesulfonyl)tryptamine
CID 14571158
2-[1-(benzenesulfonyl)-1H-indol-3-yl]ethan-1-amine
CID 21071574

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-5-(2,4,6-trifluorophenyl)indole?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-5-(2,4,6-trifluorophenyl)indole (CID 154722869) is 1-(4-methylphenyl)sulfonyl-5-(2,4,6-trifluorophenyl)indole.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-5-(2,4,6-trifluorophenyl)indole?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-5-(2,4,6-trifluorophenyl)indole is Cc1ccc(S(=O)(=O)n2ccc3cc(-c4c(F)cc(F)cc4F)ccc32)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-5-(2,4,6-trifluorophenyl)indole?
The InChIKey is VHFKWLPFQASFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3NO2S/c1-13-2-5-17(6-3-13)28(26,27)25-9-8-14-10-15(4-7-20(14)25)21-18(23)11-16(22)12-19(21)24/h2-12H,1H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-5-(2,4,6-trifluorophenyl)indole?
1-(4-methylphenyl)sulfonyl-5-(2,4,6-trifluorophenyl)indole has a molecular weight of 401.41 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-5-(2,4,6-trifluorophenyl)indole is sourced from PubChem (CID 154722869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).