N-[2-(3,5-dithiophen-2-yl-1H-pyrazol-4-yl)ethyl]-4-methylsulfonylbenzenesulfonamide

C20H19N3O4S4 — CID 59811043

IUPACN-[2-(3,5-dithiophen-2-yl-1H-pyrazol-4-yl)ethyl]-4-methylsulfonylbenzenesulfonamide
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)NCCc2c(-c3cccs3)n[nH]c2-c2cccs2)cc1
InChIInChI=1S/C20H19N3O4S4/c1-30(24,25)14-6-8-15(9-7-14)31(26,27)21-11-10-16-19(17-4-2-12-28-17)22-23-20(16)18-5-3-13-29-18/h2-9,12-13,21H,10-11H2,1H3,(H,22,23)
InChIKeyDEICQFFBTXHKEQ-UHFFFAOYSA-N
MW493.66 g/mol
LogP3.79
Rot. Bonds8

About N-[2-(3,5-dithiophen-2-yl-1H-pyrazol-4-yl)ethyl]-4-methylsulfonylbenzenesulfonamide

N-[2-(3,5-dithiophen-2-yl-1H-pyrazol-4-yl)ethyl]-4-methylsulfonylbenzenesulfonamide (PubChem CID 59811043) has the molecular formula C20H19N3O4S4 and a molecular weight of 493.66 g/mol. Its IUPAC name is N-[2-(3,5-dithiophen-2-yl-1H-pyrazol-4-yl)ethyl]-4-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3,5-dithiophen-2-yl-1H-pyrazol-4-yl)ethyl]-4-methylsulfonylbenzenesulfonamide
PubChem CID59811043
Molecular FormulaC20H19N3O4S4
Molecular Weight493.66 g/mol
Exact Mass493.03
IUPAC NameN-[2-(3,5-dithiophen-2-yl-1H-pyrazol-4-yl)ethyl]-4-methylsulfonylbenzenesulfonamide
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)NCCc2c(-c3cccs3)n[nH]c2-c2cccs2)cc1
InChIInChI=1S/C20H19N3O4S4/c1-30(24,25)14-6-8-15(9-7-14)31(26,27)21-11-10-16-19(17-4-2-12-28-17)22-23-20(16)18-5-3-13-29-18/h2-9,12-13,21H,10-11H2,1H3,(H,22,23)
InChIKeyDEICQFFBTXHKEQ-UHFFFAOYSA-N
XLogP3.79
TPSA108.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.66
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dithiophen-2-yl-1H-pyrazol-4-yl)ethyl]-4-methylsulfonylbenzenesulfonamide?
The IUPAC name of N-[2-(3,5-dithiophen-2-yl-1H-pyrazol-4-yl)ethyl]-4-methylsulfonylbenzenesulfonamide (CID 59811043) is N-[2-(3,5-dithiophen-2-yl-1H-pyrazol-4-yl)ethyl]-4-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-[2-(3,5-dithiophen-2-yl-1H-pyrazol-4-yl)ethyl]-4-methylsulfonylbenzenesulfonamide?
The canonical SMILES for N-[2-(3,5-dithiophen-2-yl-1H-pyrazol-4-yl)ethyl]-4-methylsulfonylbenzenesulfonamide is CS(=O)(=O)c1ccc(S(=O)(=O)NCCc2c(-c3cccs3)n[nH]c2-c2cccs2)cc1.
What is the InChIKey of N-[2-(3,5-dithiophen-2-yl-1H-pyrazol-4-yl)ethyl]-4-methylsulfonylbenzenesulfonamide?
The InChIKey is DEICQFFBTXHKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S4/c1-30(24,25)14-6-8-15(9-7-14)31(26,27)21-11-10-16-19(17-4-2-12-28-17)22-23-20(16)18-5-3-13-29-18/h2-9,12-13,21H,10-11H2,1H3,(H,22,23).
What are the key properties of N-[2-(3,5-dithiophen-2-yl-1H-pyrazol-4-yl)ethyl]-4-methylsulfonylbenzenesulfonamide?
N-[2-(3,5-dithiophen-2-yl-1H-pyrazol-4-yl)ethyl]-4-methylsulfonylbenzenesulfonamide has a molecular weight of 493.66 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dithiophen-2-yl-1H-pyrazol-4-yl)ethyl]-4-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 59811043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).