N-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-[2-(trifluoromethyl)phenyl]benzenesulfonamide

C33H32F4N6O3S — CID 162435117

IUPACN-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-[2-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)c3ccc(-c4ccccc4C(F)(F)F)cc3)CC2)nn1
InChIInChI=1S/C33H32F4N6O3S/c1-21(44)32-31(27-18-24(34)8-11-29(27)39-32)30-20-43(41-40-30)19-22-12-15-42(16-13-22)17-14-38-47(45,46)25-9-6-23(7-10-25)26-4-2-3-5-28(26)33(35,36)37/h2-11,18,20,22,38-39H,12-17,19H2,1H3
InChIKeyLMQMCAQWSOQRPG-UHFFFAOYSA-N
MW668.72 g/mol
LogP6.14
Rot. Bonds10

About N-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-[2-(trifluoromethyl)phenyl]benzenesulfonamide

N-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-[2-(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 162435117) has the molecular formula C33H32F4N6O3S and a molecular weight of 668.72 g/mol. Its IUPAC name is N-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-[2-(trifluoromethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-[2-(trifluoromethyl)phenyl]benzenesulfonamide
PubChem CID162435117
Molecular FormulaC33H32F4N6O3S
Molecular Weight668.72 g/mol
Exact Mass668.22
IUPAC NameN-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-[2-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)c3ccc(-c4ccccc4C(F)(F)F)cc3)CC2)nn1
InChIInChI=1S/C33H32F4N6O3S/c1-21(44)32-31(27-18-24(34)8-11-29(27)39-32)30-20-43(41-40-30)19-22-12-15-42(16-13-22)17-14-38-47(45,46)25-9-6-23(7-10-25)26-4-2-3-5-28(26)33(35,36)37/h2-11,18,20,22,38-39H,12-17,19H2,1H3
InChIKeyLMQMCAQWSOQRPG-UHFFFAOYSA-N
XLogP6.14
TPSA112.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.72
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-[2-(trifluoromethyl)phenyl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-[2-(trifluoromethyl)phenyl]benzenesulfonamide?
The IUPAC name of N-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-[2-(trifluoromethyl)phenyl]benzenesulfonamide (CID 162435117) is N-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-[2-(trifluoromethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for N-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-[2-(trifluoromethyl)phenyl]benzenesulfonamide?
The canonical SMILES for N-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-[2-(trifluoromethyl)phenyl]benzenesulfonamide is CC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)c3ccc(-c4ccccc4C(F)(F)F)cc3)CC2)nn1.
What is the InChIKey of N-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-[2-(trifluoromethyl)phenyl]benzenesulfonamide?
The InChIKey is LMQMCAQWSOQRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F4N6O3S/c1-21(44)32-31(27-18-24(34)8-11-29(27)39-32)30-20-43(41-40-30)19-22-12-15-42(16-13-22)17-14-38-47(45,46)25-9-6-23(7-10-25)26-4-2-3-5-28(26)33(35,36)37/h2-11,18,20,22,38-39H,12-17,19H2,1H3.
What are the key properties of N-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-[2-(trifluoromethyl)phenyl]benzenesulfonamide?
N-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-[2-(trifluoromethyl)phenyl]benzenesulfonamide has a molecular weight of 668.72 g/mol, XLogP of 6.14, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-[2-(trifluoromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 162435117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).