4-(dimethylsulfamoyl)-N-[[4-(4-ethoxyphenyl)-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide

C28H29FN6O5S2 — CID 3464961

IUPAC4-(dimethylsulfamoyl)-N-[[4-(4-ethoxyphenyl)-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCCOc1ccc(-n2c(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)nnc2SCC(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C28H29FN6O5S2/c1-4-40-23-13-11-22(12-14-23)35-25(17-30-27(37)19-5-15-24(16-6-19)42(38,39)34(2)3)32-33-28(35)41-18-26(36)31-21-9-7-20(29)8-10-21/h5-16H,4,17-18H2,1-3H3,(H,30,37)(H,31,36)
InChIKeyUJXGOMYFVXIMEB-UHFFFAOYSA-N
MW612.71 g/mol
LogP3.72
Rot. Bonds12

About 4-(dimethylsulfamoyl)-N-[[4-(4-ethoxyphenyl)-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide

4-(dimethylsulfamoyl)-N-[[4-(4-ethoxyphenyl)-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 3464961) has the molecular formula C28H29FN6O5S2 and a molecular weight of 612.71 g/mol. Its IUPAC name is 4-(dimethylsulfamoyl)-N-[[4-(4-ethoxyphenyl)-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name4-(dimethylsulfamoyl)-N-[[4-(4-ethoxyphenyl)-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID3464961
Molecular FormulaC28H29FN6O5S2
Molecular Weight612.71 g/mol
Exact Mass612.16
IUPAC Name4-(dimethylsulfamoyl)-N-[[4-(4-ethoxyphenyl)-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCCOc1ccc(-n2c(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)nnc2SCC(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C28H29FN6O5S2/c1-4-40-23-13-11-22(12-14-23)35-25(17-30-27(37)19-5-15-24(16-6-19)42(38,39)34(2)3)32-33-28(35)41-18-26(36)31-21-9-7-20(29)8-10-21/h5-16H,4,17-18H2,1-3H3,(H,30,37)(H,31,36)
InChIKeyUJXGOMYFVXIMEB-UHFFFAOYSA-N
XLogP3.72
TPSA135.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.71
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 5048756
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-fluorophenyl)-5-[[(4-methoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 44911960
N-[[4-(4-ethoxyphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 40998947
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-[[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
N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide
CID 44911130
N-[[4-(4-bromophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide
CID 44911503
N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide
CID 40999019
ethyl 4-[[2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 44912782
2-[[4-(4-ethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 126112019

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylsulfamoyl)-N-[[4-(4-ethoxyphenyl)-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of 4-(dimethylsulfamoyl)-N-[[4-(4-ethoxyphenyl)-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide (CID 3464961) is 4-(dimethylsulfamoyl)-N-[[4-(4-ethoxyphenyl)-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for 4-(dimethylsulfamoyl)-N-[[4-(4-ethoxyphenyl)-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for 4-(dimethylsulfamoyl)-N-[[4-(4-ethoxyphenyl)-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide is CCOc1ccc(-n2c(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)nnc2SCC(=O)Nc2ccc(F)cc2)cc1.
What is the InChIKey of 4-(dimethylsulfamoyl)-N-[[4-(4-ethoxyphenyl)-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is UJXGOMYFVXIMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN6O5S2/c1-4-40-23-13-11-22(12-14-23)35-25(17-30-27(37)19-5-15-24(16-6-19)42(38,39)34(2)3)32-33-28(35)41-18-26(36)31-21-9-7-20(29)8-10-21/h5-16H,4,17-18H2,1-3H3,(H,30,37)(H,31,36).
What are the key properties of 4-(dimethylsulfamoyl)-N-[[4-(4-ethoxyphenyl)-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
4-(dimethylsulfamoyl)-N-[[4-(4-ethoxyphenyl)-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 612.71 g/mol, XLogP of 3.72, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylsulfamoyl)-N-[[4-(4-ethoxyphenyl)-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 3464961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).