ethyl 4-[[2-[[5-[[[4-(diethylsulfamoyl)benzoyl]amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

C31H33FN6O6S2 — CID 43948304

IUPACethyl 4-[[2-[[5-[[[4-(diethylsulfamoyl)benzoyl]amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N(CC)CC)cc3)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C31H33FN6O6S2/c1-4-37(5-2)46(42,43)26-17-9-21(10-18-26)29(40)33-19-27-35-36-31(38(27)25-15-11-23(32)12-16-25)45-20-28(39)34-24-13-7-22(8-14-24)30(41)44-6-3/h7-18H,4-6,19-20H2,1-3H3,(H,33,40)(H,34,39)
InChIKeyRZWLGJPKNGIIKL-UHFFFAOYSA-N
MW668.77 g/mol
LogP4.27
Rot. Bonds14

About ethyl 4-[[2-[[5-[[[4-(diethylsulfamoyl)benzoyl]amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

ethyl 4-[[2-[[5-[[[4-(diethylsulfamoyl)benzoyl]amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 43948304) has the molecular formula C31H33FN6O6S2 and a molecular weight of 668.77 g/mol. Its IUPAC name is ethyl 4-[[2-[[5-[[[4-(diethylsulfamoyl)benzoyl]amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[[5-[[[4-(diethylsulfamoyl)benzoyl]amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID43948304
Molecular FormulaC31H33FN6O6S2
Molecular Weight668.77 g/mol
Exact Mass668.19
IUPAC Nameethyl 4-[[2-[[5-[[[4-(diethylsulfamoyl)benzoyl]amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N(CC)CC)cc3)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C31H33FN6O6S2/c1-4-37(5-2)46(42,43)26-17-9-21(10-18-26)29(40)33-19-27-35-36-31(38(27)25-15-11-23(32)12-16-25)45-20-28(39)34-24-13-7-22(8-14-24)30(41)44-6-3/h7-18H,4-6,19-20H2,1-3H3,(H,33,40)(H,34,39)
InChIKeyRZWLGJPKNGIIKL-UHFFFAOYSA-N
XLogP4.27
TPSA152.59 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.77
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

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
ethyl 4-[[2-[[4-(4-fluorophenyl)-5-[[(4-methoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 44911960
4-(dimethylsulfamoyl)-N-[[4-(4-ethoxyphenyl)-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 3464961
ethyl 4-[[2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 44912782
N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 5048756
ethyl 4-[[2-[[5-[[(4-methoxybenzoyl)amino]methyl]-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 44911893
N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide
CID 40999019
N-[[4-(3-chlorophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-(diethylsulfamoyl)benzamide
CID 43947999
4-(diethylsulfamoyl)-N-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 43948048
N-[[4-(4-bromophenyl)-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-butoxybenzamide
CID 44912329
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
N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-4-(dimethylsulfamoyl)benzamide
CID 43947972

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[[5-[[[4-(diethylsulfamoyl)benzoyl]amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[[5-[[[4-(diethylsulfamoyl)benzoyl]amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 43948304) is ethyl 4-[[2-[[5-[[[4-(diethylsulfamoyl)benzoyl]amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[[5-[[[4-(diethylsulfamoyl)benzoyl]amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[[5-[[[4-(diethylsulfamoyl)benzoyl]amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N(CC)CC)cc3)n2-c2ccc(F)cc2)cc1.
What is the InChIKey of ethyl 4-[[2-[[5-[[[4-(diethylsulfamoyl)benzoyl]amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is RZWLGJPKNGIIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN6O6S2/c1-4-37(5-2)46(42,43)26-17-9-21(10-18-26)29(40)33-19-27-35-36-31(38(27)25-15-11-23(32)12-16-25)45-20-28(39)34-24-13-7-22(8-14-24)30(41)44-6-3/h7-18H,4-6,19-20H2,1-3H3,(H,33,40)(H,34,39).
What are the key properties of ethyl 4-[[2-[[5-[[[4-(diethylsulfamoyl)benzoyl]amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
ethyl 4-[[2-[[5-[[[4-(diethylsulfamoyl)benzoyl]amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 668.77 g/mol, XLogP of 4.27, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[[5-[[[4-(diethylsulfamoyl)benzoyl]amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 43948304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).