3-[1-(4-chlorophenyl)sulfonyl-3-methylpyrazol-4-yl]-N-phenyl-1,2,4-thiadiazol-5-amine

C18H14ClN5O2S2 — CID 2739706

IUPAC3-[1-(4-chlorophenyl)sulfonyl-3-methylpyrazol-4-yl]-N-phenyl-1,2,4-thiadiazol-5-amine
SMILESCc1nn(S(=O)(=O)c2ccc(Cl)cc2)cc1-c1nsc(Nc2ccccc2)n1
InChIInChI=1S/C18H14ClN5O2S2/c1-12-16(17-21-18(27-23-17)20-14-5-3-2-4-6-14)11-24(22-12)28(25,26)15-9-7-13(19)8-10-15/h2-11H,1H3,(H,20,21,23)
InChIKeyLKKXHGPQDZCAHC-UHFFFAOYSA-N
MW431.93 g/mol
LogP4.34
Rot. Bonds5

About 3-[1-(4-chlorophenyl)sulfonyl-3-methylpyrazol-4-yl]-N-phenyl-1,2,4-thiadiazol-5-amine

3-[1-(4-chlorophenyl)sulfonyl-3-methylpyrazol-4-yl]-N-phenyl-1,2,4-thiadiazol-5-amine (PubChem CID 2739706) has the molecular formula C18H14ClN5O2S2 and a molecular weight of 431.93 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)sulfonyl-3-methylpyrazol-4-yl]-N-phenyl-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)sulfonyl-3-methylpyrazol-4-yl]-N-phenyl-1,2,4-thiadiazol-5-amine
PubChem CID2739706
Molecular FormulaC18H14ClN5O2S2
Molecular Weight431.93 g/mol
Exact Mass431.03
IUPAC Name3-[1-(4-chlorophenyl)sulfonyl-3-methylpyrazol-4-yl]-N-phenyl-1,2,4-thiadiazol-5-amine
SMILESCc1nn(S(=O)(=O)c2ccc(Cl)cc2)cc1-c1nsc(Nc2ccccc2)n1
InChIInChI=1S/C18H14ClN5O2S2/c1-12-16(17-21-18(27-23-17)20-14-5-3-2-4-6-14)11-24(22-12)28(25,26)15-9-7-13(19)8-10-15/h2-11H,1H3,(H,20,21,23)
InChIKeyLKKXHGPQDZCAHC-UHFFFAOYSA-N
XLogP4.34
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.93
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)sulfonyl-3-methylpyrazol-4-yl]-N-phenyl-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-[1-(4-chlorophenyl)sulfonyl-3-methylpyrazol-4-yl]-N-phenyl-1,2,4-thiadiazol-5-amine (CID 2739706) is 3-[1-(4-chlorophenyl)sulfonyl-3-methylpyrazol-4-yl]-N-phenyl-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-[1-(4-chlorophenyl)sulfonyl-3-methylpyrazol-4-yl]-N-phenyl-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-[1-(4-chlorophenyl)sulfonyl-3-methylpyrazol-4-yl]-N-phenyl-1,2,4-thiadiazol-5-amine is Cc1nn(S(=O)(=O)c2ccc(Cl)cc2)cc1-c1nsc(Nc2ccccc2)n1.
What is the InChIKey of 3-[1-(4-chlorophenyl)sulfonyl-3-methylpyrazol-4-yl]-N-phenyl-1,2,4-thiadiazol-5-amine?
The InChIKey is LKKXHGPQDZCAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5O2S2/c1-12-16(17-21-18(27-23-17)20-14-5-3-2-4-6-14)11-24(22-12)28(25,26)15-9-7-13(19)8-10-15/h2-11H,1H3,(H,20,21,23).
What are the key properties of 3-[1-(4-chlorophenyl)sulfonyl-3-methylpyrazol-4-yl]-N-phenyl-1,2,4-thiadiazol-5-amine?
3-[1-(4-chlorophenyl)sulfonyl-3-methylpyrazol-4-yl]-N-phenyl-1,2,4-thiadiazol-5-amine has a molecular weight of 431.93 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)sulfonyl-3-methylpyrazol-4-yl]-N-phenyl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 2739706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).