2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(5-methyl-1H-indol-3-yl)propan-2-yl]benzenesulfonamide

C21H23F3N2O2S — CID 11495549

IUPAC2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(5-methyl-1H-indol-3-yl)propan-2-yl]benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NC(Cc2c[nH]c3ccc(C)cc23)C(F)(F)F)c(C)c1
InChIInChI=1S/C21H23F3N2O2S/c1-12-5-6-18-17(9-12)16(11-25-18)10-19(21(22,23)24)26-29(27,28)20-14(3)7-13(2)8-15(20)4/h5-9,11,19,25-26H,10H2,1-4H3
InChIKeyUDQPQRQPOLSCKG-UHFFFAOYSA-N
MW424.49 g/mol
LogP4.85
Rot. Bonds5

About 2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(5-methyl-1H-indol-3-yl)propan-2-yl]benzenesulfonamide

2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(5-methyl-1H-indol-3-yl)propan-2-yl]benzenesulfonamide (PubChem CID 11495549) has the molecular formula C21H23F3N2O2S and a molecular weight of 424.49 g/mol. Its IUPAC name is 2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(5-methyl-1H-indol-3-yl)propan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(5-methyl-1H-indol-3-yl)propan-2-yl]benzenesulfonamide
PubChem CID11495549
Molecular FormulaC21H23F3N2O2S
Molecular Weight424.49 g/mol
Exact Mass424.14
IUPAC Name2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(5-methyl-1H-indol-3-yl)propan-2-yl]benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NC(Cc2c[nH]c3ccc(C)cc23)C(F)(F)F)c(C)c1
InChIInChI=1S/C21H23F3N2O2S/c1-12-5-6-18-17(9-12)16(11-25-18)10-19(21(22,23)24)26-29(27,28)20-14(3)7-13(2)8-15(20)4/h5-9,11,19,25-26H,10H2,1-4H3
InChIKeyUDQPQRQPOLSCKG-UHFFFAOYSA-N
XLogP4.85
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 5358
Eletriptan
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Almotriptan
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CID 4440
Naratriptan Hydrochloride
CID 60875
Eletriptan Hydrobromide
CID 656631
N-Methyl-3-(((2R)-1-methyl-2-pyrrolidinyl)methyl)-1H-indole-5-methanesulfonamide
CID 132552
N-(2-(3-Indolyl)ethyl)-P-toluenesulfonamide
CID 2737722
1-Benzenesulfonyl-3-piperidin-3-yl-1H-indole
CID 9902533
5-[2-(benzenesulfonyl)ethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole
CID 156850
N-[2-(1H-indol-3-yl)ethyl]benzenesulfonamide
CID 2475352
Dansyltryptamine
CID 582771

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(5-methyl-1H-indol-3-yl)propan-2-yl]benzenesulfonamide?
The IUPAC name of 2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(5-methyl-1H-indol-3-yl)propan-2-yl]benzenesulfonamide (CID 11495549) is 2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(5-methyl-1H-indol-3-yl)propan-2-yl]benzenesulfonamide.
What is the SMILES notation for 2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(5-methyl-1H-indol-3-yl)propan-2-yl]benzenesulfonamide?
The canonical SMILES for 2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(5-methyl-1H-indol-3-yl)propan-2-yl]benzenesulfonamide is Cc1cc(C)c(S(=O)(=O)NC(Cc2c[nH]c3ccc(C)cc23)C(F)(F)F)c(C)c1.
What is the InChIKey of 2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(5-methyl-1H-indol-3-yl)propan-2-yl]benzenesulfonamide?
The InChIKey is UDQPQRQPOLSCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O2S/c1-12-5-6-18-17(9-12)16(11-25-18)10-19(21(22,23)24)26-29(27,28)20-14(3)7-13(2)8-15(20)4/h5-9,11,19,25-26H,10H2,1-4H3.
What are the key properties of 2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(5-methyl-1H-indol-3-yl)propan-2-yl]benzenesulfonamide?
2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(5-methyl-1H-indol-3-yl)propan-2-yl]benzenesulfonamide has a molecular weight of 424.49 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(5-methyl-1H-indol-3-yl)propan-2-yl]benzenesulfonamide is sourced from PubChem (CID 11495549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).