ethyl 4-[[2-[[4-(4-bromophenyl)-5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

C27H22BrClFN5O4S — CID 44912151

IUPACethyl 4-[[2-[[4-(4-bromophenyl)-5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3c(F)cccc3Cl)n2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C27H22BrClFN5O4S/c1-2-39-26(38)16-6-10-18(11-7-16)32-23(36)15-40-27-34-33-22(35(27)19-12-8-17(28)9-13-19)14-31-25(37)24-20(29)4-3-5-21(24)30/h3-13H,2,14-15H2,1H3,(H,31,37)(H,32,36)
InChIKeyDLFNPOSUSKIZSA-UHFFFAOYSA-N
MW646.93 g/mol
LogP5.66
Rot. Bonds10

About ethyl 4-[[2-[[4-(4-bromophenyl)-5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

ethyl 4-[[2-[[4-(4-bromophenyl)-5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 44912151) has the molecular formula C27H22BrClFN5O4S and a molecular weight of 646.93 g/mol. Its IUPAC name is ethyl 4-[[2-[[4-(4-bromophenyl)-5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[[4-(4-bromophenyl)-5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID44912151
Molecular FormulaC27H22BrClFN5O4S
Molecular Weight646.93 g/mol
Exact Mass645.02
IUPAC Nameethyl 4-[[2-[[4-(4-bromophenyl)-5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3c(F)cccc3Cl)n2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C27H22BrClFN5O4S/c1-2-39-26(38)16-6-10-18(11-7-16)32-23(36)15-40-27-34-33-22(35(27)19-12-8-17(28)9-13-19)14-31-25(37)24-20(29)4-3-5-21(24)30/h3-13H,2,14-15H2,1H3,(H,31,37)(H,32,36)
InChIKeyDLFNPOSUSKIZSA-UHFFFAOYSA-N
XLogP5.66
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.93
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[[2-[[4-(4-bromophenyl)-5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate with MolForge

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Related Compounds

N-[[4-(4-bromophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-chloro-6-fluorobenzamide
CID 44912146
2-chloro-6-fluoro-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 44912141
ethyl 4-[[2-[[4-(4-fluorophenyl)-5-[[(4-methoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 44911960
ethyl 4-[[2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 44912782
ethyl 4-[[2-[[4-(4-fluorophenyl)-5-[[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 43948234
N-[[4-(4-bromophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2,5-dichlorobenzamide
CID 44911000
ethyl 4-[[2-[(2-chloro-6-fluorobenzoyl)amino]acetyl]amino]benzoate
CID 113000785
N-[[4-(4-bromophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 44910809
ethyl 4-[[2-[[5-[[(4-methoxybenzoyl)amino]methyl]-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 44911893
ethyl 4-[[2-[[5-[[(3-methylbenzoyl)amino]methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 44912711
ethyl 4-[[2-[[5-[[[4-(diethylsulfamoyl)benzoyl]amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 43948304
N-[[4-(4-bromophenyl)-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-butoxybenzamide
CID 44912329

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[[4-(4-bromophenyl)-5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[[4-(4-bromophenyl)-5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 44912151) is ethyl 4-[[2-[[4-(4-bromophenyl)-5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[[4-(4-bromophenyl)-5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[[4-(4-bromophenyl)-5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3c(F)cccc3Cl)n2-c2ccc(Br)cc2)cc1.
What is the InChIKey of ethyl 4-[[2-[[4-(4-bromophenyl)-5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is DLFNPOSUSKIZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrClFN5O4S/c1-2-39-26(38)16-6-10-18(11-7-16)32-23(36)15-40-27-34-33-22(35(27)19-12-8-17(28)9-13-19)14-31-25(37)24-20(29)4-3-5-21(24)30/h3-13H,2,14-15H2,1H3,(H,31,37)(H,32,36).
What are the key properties of ethyl 4-[[2-[[4-(4-bromophenyl)-5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
ethyl 4-[[2-[[4-(4-bromophenyl)-5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 646.93 g/mol, XLogP of 5.66, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[[4-(4-bromophenyl)-5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 44912151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).