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

C29H31ClN6O4S2 — CID 43947999

IUPACN-[[4-(3-chlorophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-(diethylsulfamoyl)benzamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)NCc2nnc(SCC(=O)Nc3cccc(C)c3)n2-c2cccc(Cl)c2)cc1
InChIInChI=1S/C29H31ClN6O4S2/c1-4-35(5-2)42(39,40)25-14-12-21(13-15-25)28(38)31-18-26-33-34-29(36(26)24-11-7-9-22(30)17-24)41-19-27(37)32-23-10-6-8-20(3)16-23/h6-17H,4-5,18-19H2,1-3H3,(H,31,38)(H,32,37)
InChIKeyIOHGFYQBGULHHX-UHFFFAOYSA-N
MW627.19 g/mol
LogP4.92
Rot. Bonds12

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

N-[[4-(3-chlorophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-(diethylsulfamoyl)benzamide (PubChem CID 43947999) has the molecular formula C29H31ClN6O4S2 and a molecular weight of 627.19 g/mol. Its IUPAC name is N-[[4-(3-chlorophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-(diethylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[[4-(3-chlorophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-(diethylsulfamoyl)benzamide
PubChem CID43947999
Molecular FormulaC29H31ClN6O4S2
Molecular Weight627.19 g/mol
Exact Mass626.15
IUPAC NameN-[[4-(3-chlorophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-(diethylsulfamoyl)benzamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)NCc2nnc(SCC(=O)Nc3cccc(C)c3)n2-c2cccc(Cl)c2)cc1
InChIInChI=1S/C29H31ClN6O4S2/c1-4-35(5-2)42(39,40)25-14-12-21(13-15-25)28(38)31-18-26-33-34-29(36(26)24-11-7-9-22(30)17-24)41-19-27(37)32-23-10-6-8-20(3)16-23/h6-17H,4-5,18-19H2,1-3H3,(H,31,38)(H,32,37)
InChIKeyIOHGFYQBGULHHX-UHFFFAOYSA-N
XLogP4.92
TPSA126.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.19
LogP ≤ 54.92
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-piperidin-1-ylsulfonylbenzamide
CID 23738216
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-(3-chlorophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 40827020
N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 40827410
N-[[4-(3-chlorophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide
CID 40827006
N-[[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 43948165
ethyl 4-[[2-[[5-[[[4-(diethylsulfamoyl)benzoyl]amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 43948304
4-tert-butyl-N-[[4-(4-fluorophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 44912067
4-(diethylsulfamoyl)-N-[2-(3-methylanilino)-2-oxoethyl]benzamide
CID 9341770
N-[[4-(4-bromophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2,5-dichlorobenzamide
CID 44911000
4-butoxy-N-[[4-(3-chlorophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 44910898
N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 40998880

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-chlorophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-(diethylsulfamoyl)benzamide?
The IUPAC name of N-[[4-(3-chlorophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-(diethylsulfamoyl)benzamide (CID 43947999) is N-[[4-(3-chlorophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-(diethylsulfamoyl)benzamide.
What is the SMILES notation for N-[[4-(3-chlorophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-(diethylsulfamoyl)benzamide?
The canonical SMILES for N-[[4-(3-chlorophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-(diethylsulfamoyl)benzamide is CCN(CC)S(=O)(=O)c1ccc(C(=O)NCc2nnc(SCC(=O)Nc3cccc(C)c3)n2-c2cccc(Cl)c2)cc1.
What is the InChIKey of N-[[4-(3-chlorophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-(diethylsulfamoyl)benzamide?
The InChIKey is IOHGFYQBGULHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN6O4S2/c1-4-35(5-2)42(39,40)25-14-12-21(13-15-25)28(38)31-18-26-33-34-29(36(26)24-11-7-9-22(30)17-24)41-19-27(37)32-23-10-6-8-20(3)16-23/h6-17H,4-5,18-19H2,1-3H3,(H,31,38)(H,32,37).
What are the key properties of N-[[4-(3-chlorophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-(diethylsulfamoyl)benzamide?
N-[[4-(3-chlorophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-(diethylsulfamoyl)benzamide has a molecular weight of 627.19 g/mol, XLogP of 4.92, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-chlorophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-(diethylsulfamoyl)benzamide is sourced from PubChem (CID 43947999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).