[1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate

C25H24ClN7O5S2 — CID 25043783

IUPAC[1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
SMILESCCC(OC(=O)c1ccc(-n2c(C)nnc2SC)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1
InChIInChI=1S/C25H24ClN7O5S2/c1-4-20(38-24(35)16-5-9-18(10-6-16)33-15(2)28-31-25(33)39-3)23(34)27-17-7-11-19(12-8-17)40(36,37)32-22-14-13-21(26)29-30-22/h5-14,20H,4H2,1-3H3,(H,27,34)(H,30,32)
InChIKeyRCUHDDUNHFUIIC-UHFFFAOYSA-N
MW602.10 g/mol
LogP4.12
Rot. Bonds10

About [1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate

[1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate (PubChem CID 25043783) has the molecular formula C25H24ClN7O5S2 and a molecular weight of 602.10 g/mol. Its IUPAC name is [1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate.

Molecular Properties

Compound Name[1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
PubChem CID25043783
Molecular FormulaC25H24ClN7O5S2
Molecular Weight602.10 g/mol
Exact Mass601.10
IUPAC Name[1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
SMILESCCC(OC(=O)c1ccc(-n2c(C)nnc2SC)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1
InChIInChI=1S/C25H24ClN7O5S2/c1-4-20(38-24(35)16-5-9-18(10-6-16)33-15(2)28-31-25(33)39-3)23(34)27-17-7-11-19(12-8-17)40(36,37)32-22-14-13-21(26)29-30-22/h5-14,20H,4H2,1-3H3,(H,27,34)(H,30,32)
InChIKeyRCUHDDUNHFUIIC-UHFFFAOYSA-N
XLogP4.12
TPSA158.06 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.10
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

[1-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
CID 25042244
[1-(2-methylanilino)-1-oxobutan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
CID 23888267
[1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 25043772
[1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
CID 25037136
[1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 25045902
[2-oxo-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]ethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
CID 25038462
[1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 25038496
[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
CID 23831968
N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]butanamide
CID 25039769
[1-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] pyridine-4-carboxylate
CID 25049000
[1-oxo-1-[4-(pyridin-2-ylsulfamoyl)anilino]butan-2-yl] 2-chloropyridine-4-carboxylate
CID 25034902
N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-2-pyrimidin-2-ylsulfanylbutanamide
CID 25049208

Frequently Asked Questions

What is the IUPAC name of [1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate?
The IUPAC name of [1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate (CID 25043783) is [1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate.
What is the SMILES notation for [1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate?
The canonical SMILES for [1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate is CCC(OC(=O)c1ccc(-n2c(C)nnc2SC)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1.
What is the InChIKey of [1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate?
The InChIKey is RCUHDDUNHFUIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN7O5S2/c1-4-20(38-24(35)16-5-9-18(10-6-16)33-15(2)28-31-25(33)39-3)23(34)27-17-7-11-19(12-8-17)40(36,37)32-22-14-13-21(26)29-30-22/h5-14,20H,4H2,1-3H3,(H,27,34)(H,30,32).
What are the key properties of [1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate?
[1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate has a molecular weight of 602.10 g/mol, XLogP of 4.12, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate is sourced from PubChem (CID 25043783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).