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

C29H31FN6O4S2 — CID 43948048

IUPAC4-(diethylsulfamoyl)-N-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccccc3F)n2-c2cccc(C)c2)cc1
InChIInChI=1S/C29H31FN6O4S2/c1-4-35(5-2)42(39,40)23-15-13-21(14-16-23)28(38)31-18-26-33-34-29(36(26)22-10-8-9-20(3)17-22)41-19-27(37)32-25-12-7-6-11-24(25)30/h6-17H,4-5,18-19H2,1-3H3,(H,31,38)(H,32,37)
InChIKeyPNDJLRQTMDZKJR-UHFFFAOYSA-N
MW610.74 g/mol
LogP4.41
Rot. Bonds12

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

4-(diethylsulfamoyl)-N-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 43948048) has the molecular formula C29H31FN6O4S2 and a molecular weight of 610.74 g/mol. Its IUPAC name is 4-(diethylsulfamoyl)-N-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name4-(diethylsulfamoyl)-N-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID43948048
Molecular FormulaC29H31FN6O4S2
Molecular Weight610.74 g/mol
Exact Mass610.18
IUPAC Name4-(diethylsulfamoyl)-N-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccccc3F)n2-c2cccc(C)c2)cc1
InChIInChI=1S/C29H31FN6O4S2/c1-4-35(5-2)42(39,40)23-15-13-21(14-16-23)28(38)31-18-26-33-34-29(36(26)22-10-8-9-20(3)17-22)41-19-27(37)32-25-12-7-6-11-24(25)30/h6-17H,4-5,18-19H2,1-3H3,(H,31,38)(H,32,37)
InChIKeyPNDJLRQTMDZKJR-UHFFFAOYSA-N
XLogP4.41
TPSA126.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.74
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[[4-(3-chlorophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-(diethylsulfamoyl)benzamide
CID 43947999
N-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide
CID 40826904
4-(dimethylsulfamoyl)-N-[[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 43947980
N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 40998880
N-[[4-(3-methylphenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide
CID 43948212
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-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 40827446
N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 20865110
N-[[4-(4-bromophenyl)-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide
CID 44911183
N-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-3,4,5-trimethoxybenzamide
CID 44911456
2-fluoro-N-[[4-(3-methylphenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 5052899
N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide
CID 4687529

Frequently Asked Questions

What is the IUPAC name of 4-(diethylsulfamoyl)-N-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of 4-(diethylsulfamoyl)-N-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide (CID 43948048) is 4-(diethylsulfamoyl)-N-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for 4-(diethylsulfamoyl)-N-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for 4-(diethylsulfamoyl)-N-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide is CCN(CC)S(=O)(=O)c1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccccc3F)n2-c2cccc(C)c2)cc1.
What is the InChIKey of 4-(diethylsulfamoyl)-N-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is PNDJLRQTMDZKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN6O4S2/c1-4-35(5-2)42(39,40)23-15-13-21(14-16-23)28(38)31-18-26-33-34-29(36(26)22-10-8-9-20(3)17-22)41-19-27(37)32-25-12-7-6-11-24(25)30/h6-17H,4-5,18-19H2,1-3H3,(H,31,38)(H,32,37).
What are the key properties of 4-(diethylsulfamoyl)-N-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide?
4-(diethylsulfamoyl)-N-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 610.74 g/mol, XLogP of 4.41, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylsulfamoyl)-N-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 43948048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).