tert-butyl 3-[1-[[1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoroindole-1-carboxylate

C29H34ClFN6O4S — CID 162435338

IUPACtert-butyl 3-[1-[[1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2cn(CC3CCN(CCNS(=O)(=O)c4ccc(Cl)cc4)CC3)nn2)c2cc(F)ccc21
InChIInChI=1S/C29H34ClFN6O4S/c1-29(2,3)41-28(38)37-18-25(24-16-22(31)6-9-27(24)37)26-19-36(34-33-26)17-20-10-13-35(14-11-20)15-12-32-42(39,40)23-7-4-21(30)5-8-23/h4-9,16,18-20,32H,10-15,17H2,1-3H3
InChIKeyDJSWASVNHQPZGV-UHFFFAOYSA-N
MW617.15 g/mol
LogP5.17
Rot. Bonds8

About tert-butyl 3-[1-[[1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoroindole-1-carboxylate

tert-butyl 3-[1-[[1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoroindole-1-carboxylate (PubChem CID 162435338) has the molecular formula C29H34ClFN6O4S and a molecular weight of 617.15 g/mol. Its IUPAC name is tert-butyl 3-[1-[[1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-[[1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoroindole-1-carboxylate
PubChem CID162435338
Molecular FormulaC29H34ClFN6O4S
Molecular Weight617.15 g/mol
Exact Mass616.20
IUPAC Nametert-butyl 3-[1-[[1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2cn(CC3CCN(CCNS(=O)(=O)c4ccc(Cl)cc4)CC3)nn2)c2cc(F)ccc21
InChIInChI=1S/C29H34ClFN6O4S/c1-29(2,3)41-28(38)37-18-25(24-16-22(31)6-9-27(24)37)26-19-36(34-33-26)17-20-10-13-35(14-11-20)15-12-32-42(39,40)23-7-4-21(30)5-8-23/h4-9,16,18-20,32H,10-15,17H2,1-3H3
InChIKeyDJSWASVNHQPZGV-UHFFFAOYSA-N
XLogP5.17
TPSA111.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.15
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 5-fluoro-3-[1-[[1-[2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate
CID 162435124
ethyl 6-chloro-3-[1-[[1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate
CID 162435280
5-fluoro-N-(3-methylbutyl)-3-[1-[[1-[2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxamide
CID 162435354
2-methylpropyl 5-chloro-3-[1-[[1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate
CID 162435386
N-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-3-fluoro-4-(2-fluoro-6-hydroxyphenyl)benzenesulfonamide
CID 162435508
2-methylpropyl 5-fluoro-3-[1-[[1-[2-[[4-(2-methylpropyl)phenyl]sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate
CID 162435646
N-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-[2-(hydroxymethyl)-6-(trifluoromethyl)phenyl]benzenesulfonamide
CID 169040954
tert-butyl 4-[[(4-fluorophenyl)sulfonylamino]methyl]piperidine-1-carboxylate
CID 18374698
4-chloro-N-[2-(4-piperidin-3-yltriazol-1-yl)ethyl]benzenesulfonamide
CID 72861214
tert-butyl 3-[4-[(3-amino-3-oxopropyl)sulfamoyl]-3-(2,2-difluoroethyl)phenyl]-6-fluoroindole-1-carboxylate
CID 135285780
tert-butyl 4-[[4-(4-fluoro-2-hydroxyphenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 172907087
N-[(1-benzylpiperidin-4-yl)methyl]-2,5-difluorobenzenesulfonamide
CID 16887771

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-[[1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoroindole-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-[[1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoroindole-1-carboxylate (CID 162435338) is tert-butyl 3-[1-[[1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-[[1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoroindole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-[[1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoroindole-1-carboxylate is CC(C)(C)OC(=O)n1cc(-c2cn(CC3CCN(CCNS(=O)(=O)c4ccc(Cl)cc4)CC3)nn2)c2cc(F)ccc21.
What is the InChIKey of tert-butyl 3-[1-[[1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoroindole-1-carboxylate?
The InChIKey is DJSWASVNHQPZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClFN6O4S/c1-29(2,3)41-28(38)37-18-25(24-16-22(31)6-9-27(24)37)26-19-36(34-33-26)17-20-10-13-35(14-11-20)15-12-32-42(39,40)23-7-4-21(30)5-8-23/h4-9,16,18-20,32H,10-15,17H2,1-3H3.
What are the key properties of tert-butyl 3-[1-[[1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoroindole-1-carboxylate?
tert-butyl 3-[1-[[1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoroindole-1-carboxylate has a molecular weight of 617.15 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-[[1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoroindole-1-carboxylate is sourced from PubChem (CID 162435338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).