N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylbutanamide

C21H19ClN8O3S2 — CID 25045845

IUPACN-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylbutanamide
SMILESCCC(Sc1nnnn1-c1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1
InChIInChI=1S/C21H19ClN8O3S2/c1-2-17(34-21-26-28-29-30(21)15-6-4-3-5-7-15)20(31)23-14-8-10-16(11-9-14)35(32,33)27-19-13-12-18(22)24-25-19/h3-13,17H,2H2,1H3,(H,23,31)(H,25,27)
InChIKeyWEYYJUHWQMISQX-UHFFFAOYSA-N
MW531.02 g/mol
LogP3.42
Rot. Bonds9

About N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylbutanamide

N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylbutanamide (PubChem CID 25045845) has the molecular formula C21H19ClN8O3S2 and a molecular weight of 531.02 g/mol. Its IUPAC name is N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylbutanamide.

Molecular Properties

Compound NameN-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylbutanamide
PubChem CID25045845
Molecular FormulaC21H19ClN8O3S2
Molecular Weight531.02 g/mol
Exact Mass530.07
IUPAC NameN-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylbutanamide
SMILESCCC(Sc1nnnn1-c1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1
InChIInChI=1S/C21H19ClN8O3S2/c1-2-17(34-21-26-28-29-30(21)15-6-4-3-5-7-15)20(31)23-14-8-10-16(11-9-14)35(32,33)27-19-13-12-18(22)24-25-19/h3-13,17H,2H2,1H3,(H,23,31)(H,25,27)
InChIKeyWEYYJUHWQMISQX-UHFFFAOYSA-N
XLogP3.42
TPSA144.65 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.02
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-2-pyrimidin-2-ylsulfanylbutanamide
CID 25049208
N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-2-phenylsulfanylpropanamide
CID 25049181
N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]butanamide
CID 25039769
N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]butanamide
CID 25038052
2-(1-phenyltetrazol-5-yl)sulfanyl-N-(1,3-thiazol-2-yl)butanamide
CID 2952050
(2S)-N-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 2621223
(2S)-2-(1-phenyltetrazol-5-yl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 2217909
[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] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
CID 25043783
(2S)-N-(4-bromophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 7762355
N-[4-[(1-phenyltetrazol-5-yl)methylsulfamoyl]phenyl]acetamide
CID 18565844
(2S)-N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-2-(4-chlorophenyl)sulfanylbutanamide
CID 30386688

Frequently Asked Questions

What is the IUPAC name of N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylbutanamide?
The IUPAC name of N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylbutanamide (CID 25045845) is N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylbutanamide.
What is the SMILES notation for N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylbutanamide?
The canonical SMILES for N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylbutanamide is CCC(Sc1nnnn1-c1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1.
What is the InChIKey of N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylbutanamide?
The InChIKey is WEYYJUHWQMISQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN8O3S2/c1-2-17(34-21-26-28-29-30(21)15-6-4-3-5-7-15)20(31)23-14-8-10-16(11-9-14)35(32,33)27-19-13-12-18(22)24-25-19/h3-13,17H,2H2,1H3,(H,23,31)(H,25,27).
What are the key properties of N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylbutanamide?
N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylbutanamide has a molecular weight of 531.02 g/mol, XLogP of 3.42, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylbutanamide is sourced from PubChem (CID 25045845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).