N-[4,5-dichloro-2-(thiophen-2-ylsulfinylamino)phenyl]-1-methylpyrazole-3-sulfinamide

C14H12Cl2N4O2S3 — CID 131968441

IUPACN-[4,5-dichloro-2-(thiophen-2-ylsulfinylamino)phenyl]-1-methylpyrazole-3-sulfinamide
SMILESCn1ccc(S(=O)Nc2cc(Cl)c(Cl)cc2NS(=O)c2cccs2)n1
InChIInChI=1S/C14H12Cl2N4O2S3/c1-20-5-4-13(17-20)24(21)18-11-7-9(15)10(16)8-12(11)19-25(22)14-3-2-6-23-14/h2-8,18-19H,1H3
InChIKeyWYEMNIOIRDETOD-UHFFFAOYSA-N
MW435.38 g/mol
LogP4.06
Rot. Bonds6

About N-[4,5-dichloro-2-(thiophen-2-ylsulfinylamino)phenyl]-1-methylpyrazole-3-sulfinamide

N-[4,5-dichloro-2-(thiophen-2-ylsulfinylamino)phenyl]-1-methylpyrazole-3-sulfinamide (PubChem CID 131968441) has the molecular formula C14H12Cl2N4O2S3 and a molecular weight of 435.38 g/mol. Its IUPAC name is N-[4,5-dichloro-2-(thiophen-2-ylsulfinylamino)phenyl]-1-methylpyrazole-3-sulfinamide.

Molecular Properties

Compound NameN-[4,5-dichloro-2-(thiophen-2-ylsulfinylamino)phenyl]-1-methylpyrazole-3-sulfinamide
PubChem CID131968441
Molecular FormulaC14H12Cl2N4O2S3
Molecular Weight435.38 g/mol
Exact Mass433.95
IUPAC NameN-[4,5-dichloro-2-(thiophen-2-ylsulfinylamino)phenyl]-1-methylpyrazole-3-sulfinamide
SMILESCn1ccc(S(=O)Nc2cc(Cl)c(Cl)cc2NS(=O)c2cccs2)n1
InChIInChI=1S/C14H12Cl2N4O2S3/c1-20-5-4-13(17-20)24(21)18-11-7-9(15)10(16)8-12(11)19-25(22)14-3-2-6-23-14/h2-8,18-19H,1H3
InChIKeyWYEMNIOIRDETOD-UHFFFAOYSA-N
XLogP4.06
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.38
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4,5-dichloro-2-(thiophen-2-ylsulfinylamino)phenyl]-1-methylpyrazole-3-sulfinamide?
The IUPAC name of N-[4,5-dichloro-2-(thiophen-2-ylsulfinylamino)phenyl]-1-methylpyrazole-3-sulfinamide (CID 131968441) is N-[4,5-dichloro-2-(thiophen-2-ylsulfinylamino)phenyl]-1-methylpyrazole-3-sulfinamide.
What is the SMILES notation for N-[4,5-dichloro-2-(thiophen-2-ylsulfinylamino)phenyl]-1-methylpyrazole-3-sulfinamide?
The canonical SMILES for N-[4,5-dichloro-2-(thiophen-2-ylsulfinylamino)phenyl]-1-methylpyrazole-3-sulfinamide is Cn1ccc(S(=O)Nc2cc(Cl)c(Cl)cc2NS(=O)c2cccs2)n1.
What is the InChIKey of N-[4,5-dichloro-2-(thiophen-2-ylsulfinylamino)phenyl]-1-methylpyrazole-3-sulfinamide?
The InChIKey is WYEMNIOIRDETOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N4O2S3/c1-20-5-4-13(17-20)24(21)18-11-7-9(15)10(16)8-12(11)19-25(22)14-3-2-6-23-14/h2-8,18-19H,1H3.
What are the key properties of N-[4,5-dichloro-2-(thiophen-2-ylsulfinylamino)phenyl]-1-methylpyrazole-3-sulfinamide?
N-[4,5-dichloro-2-(thiophen-2-ylsulfinylamino)phenyl]-1-methylpyrazole-3-sulfinamide has a molecular weight of 435.38 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,5-dichloro-2-(thiophen-2-ylsulfinylamino)phenyl]-1-methylpyrazole-3-sulfinamide is sourced from PubChem (CID 131968441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).