2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(4-phenylmethoxyindol-1-yl)propan-2-yl]benzenesulfonamide

C27H27F3N2O3S — CID 57474018

IUPAC2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(4-phenylmethoxyindol-1-yl)propan-2-yl]benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NC(Cn2ccc3c(OCc4ccccc4)cccc32)C(F)(F)F)c(C)c1
InChIInChI=1S/C27H27F3N2O3S/c1-18-14-19(2)26(20(3)15-18)36(33,34)31-25(27(28,29)30)16-32-13-12-22-23(32)10-7-11-24(22)35-17-21-8-5-4-6-9-21/h4-15,25,31H,16-17H2,1-3H3
InChIKeyZNMVEVOJODHRMI-UHFFFAOYSA-N
MW516.59 g/mol
LogP6.05
Rot. Bonds8

About 2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(4-phenylmethoxyindol-1-yl)propan-2-yl]benzenesulfonamide

2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(4-phenylmethoxyindol-1-yl)propan-2-yl]benzenesulfonamide (PubChem CID 57474018) has the molecular formula C27H27F3N2O3S and a molecular weight of 516.59 g/mol. Its IUPAC name is 2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(4-phenylmethoxyindol-1-yl)propan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(4-phenylmethoxyindol-1-yl)propan-2-yl]benzenesulfonamide
PubChem CID57474018
Molecular FormulaC27H27F3N2O3S
Molecular Weight516.59 g/mol
Exact Mass516.17
IUPAC Name2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(4-phenylmethoxyindol-1-yl)propan-2-yl]benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NC(Cn2ccc3c(OCc4ccccc4)cccc32)C(F)(F)F)c(C)c1
InChIInChI=1S/C27H27F3N2O3S/c1-18-14-19(2)26(20(3)15-18)36(33,34)31-25(27(28,29)30)16-32-13-12-22-23(32)10-7-11-24(22)35-17-21-8-5-4-6-9-21/h4-15,25,31H,16-17H2,1-3H3
InChIKeyZNMVEVOJODHRMI-UHFFFAOYSA-N
XLogP6.05
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.59
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(4-phenylmethoxyindol-1-yl)propan-2-yl]benzenesulfonamide?
The IUPAC name of 2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(4-phenylmethoxyindol-1-yl)propan-2-yl]benzenesulfonamide (CID 57474018) is 2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(4-phenylmethoxyindol-1-yl)propan-2-yl]benzenesulfonamide.
What is the SMILES notation for 2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(4-phenylmethoxyindol-1-yl)propan-2-yl]benzenesulfonamide?
The canonical SMILES for 2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(4-phenylmethoxyindol-1-yl)propan-2-yl]benzenesulfonamide is Cc1cc(C)c(S(=O)(=O)NC(Cn2ccc3c(OCc4ccccc4)cccc32)C(F)(F)F)c(C)c1.
What is the InChIKey of 2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(4-phenylmethoxyindol-1-yl)propan-2-yl]benzenesulfonamide?
The InChIKey is ZNMVEVOJODHRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N2O3S/c1-18-14-19(2)26(20(3)15-18)36(33,34)31-25(27(28,29)30)16-32-13-12-22-23(32)10-7-11-24(22)35-17-21-8-5-4-6-9-21/h4-15,25,31H,16-17H2,1-3H3.
What are the key properties of 2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(4-phenylmethoxyindol-1-yl)propan-2-yl]benzenesulfonamide?
2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(4-phenylmethoxyindol-1-yl)propan-2-yl]benzenesulfonamide has a molecular weight of 516.59 g/mol, XLogP of 6.05, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(4-phenylmethoxyindol-1-yl)propan-2-yl]benzenesulfonamide is sourced from PubChem (CID 57474018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).