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

C22H23N3O2S3 — CID 59811102

IUPACN-[2-(3,5-dithiophen-2-yl-1H-pyrazol-4-yl)ethyl]-3-propylbenzenesulfonamide
SMILESCCCc1cccc(S(=O)(=O)NCCc2c(-c3cccs3)n[nH]c2-c2cccs2)c1
InChIInChI=1S/C22H23N3O2S3/c1-2-6-16-7-3-8-17(15-16)30(26,27)23-12-11-18-21(19-9-4-13-28-19)24-25-22(18)20-10-5-14-29-20/h3-5,7-10,13-15,23H,2,6,11-12H2,1H3,(H,24,25)
InChIKeyJQWOMJNZTRAGII-UHFFFAOYSA-N
MW457.65 g/mol
LogP5.34
Rot. Bonds9

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

N-[2-(3,5-dithiophen-2-yl-1H-pyrazol-4-yl)ethyl]-3-propylbenzenesulfonamide (PubChem CID 59811102) has the molecular formula C22H23N3O2S3 and a molecular weight of 457.65 g/mol. Its IUPAC name is N-[2-(3,5-dithiophen-2-yl-1H-pyrazol-4-yl)ethyl]-3-propylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3,5-dithiophen-2-yl-1H-pyrazol-4-yl)ethyl]-3-propylbenzenesulfonamide
PubChem CID59811102
Molecular FormulaC22H23N3O2S3
Molecular Weight457.65 g/mol
Exact Mass457.10
IUPAC NameN-[2-(3,5-dithiophen-2-yl-1H-pyrazol-4-yl)ethyl]-3-propylbenzenesulfonamide
SMILESCCCc1cccc(S(=O)(=O)NCCc2c(-c3cccs3)n[nH]c2-c2cccs2)c1
InChIInChI=1S/C22H23N3O2S3/c1-2-6-16-7-3-8-17(15-16)30(26,27)23-12-11-18-21(19-9-4-13-28-19)24-25-22(18)20-10-5-14-29-20/h3-5,7-10,13-15,23H,2,6,11-12H2,1H3,(H,24,25)
InChIKeyJQWOMJNZTRAGII-UHFFFAOYSA-N
XLogP5.34
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.65
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(3,5-dithiophen-2-yl-1H-pyrazol-4-yl)ethyl]-4-propylbenzenesulfonamide
CID 59811044
N-[2-(3,5-dithiophen-2-yl-1H-pyrazol-4-yl)ethyl]-4-methylsulfonylbenzenesulfonamide
CID 59811043
4-tert-butyl-N-[2-[3-(5-methyl-1,2-oxazol-3-yl)-5-thiophen-2-yl-1H-pyrazol-4-yl]ethyl]benzenesulfonamide
CID 59811045
N-[2-[3-(2-morpholin-4-yl-4-pyridinyl)-5-thiophen-2-yl-1H-pyrazol-4-yl]ethyl]-4-pentylbenzenesulfonamide
CID 59811088
4-propyl-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 3793246
3-chloro-N-[2-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]benzenesulfonamide
CID 110322551
3-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide
CID 49460269
3-bromo-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 3793268
2-[4-[2-[[[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-5-thiophen-2-yl-1H-pyrazol-3-yl]pyrazine
CID 59811098
3-chloro-N-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)ethyl]benzenesulfonamide
CID 16905803
3-fluoro-N-[2-(3-fluorophenyl)ethyl]benzenesulfonamide
CID 18097170
3-propylbenzenesulfonyl fluoride
CID 153373581

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dithiophen-2-yl-1H-pyrazol-4-yl)ethyl]-3-propylbenzenesulfonamide?
The IUPAC name of N-[2-(3,5-dithiophen-2-yl-1H-pyrazol-4-yl)ethyl]-3-propylbenzenesulfonamide (CID 59811102) is N-[2-(3,5-dithiophen-2-yl-1H-pyrazol-4-yl)ethyl]-3-propylbenzenesulfonamide.
What is the SMILES notation for N-[2-(3,5-dithiophen-2-yl-1H-pyrazol-4-yl)ethyl]-3-propylbenzenesulfonamide?
The canonical SMILES for N-[2-(3,5-dithiophen-2-yl-1H-pyrazol-4-yl)ethyl]-3-propylbenzenesulfonamide is CCCc1cccc(S(=O)(=O)NCCc2c(-c3cccs3)n[nH]c2-c2cccs2)c1.
What is the InChIKey of N-[2-(3,5-dithiophen-2-yl-1H-pyrazol-4-yl)ethyl]-3-propylbenzenesulfonamide?
The InChIKey is JQWOMJNZTRAGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S3/c1-2-6-16-7-3-8-17(15-16)30(26,27)23-12-11-18-21(19-9-4-13-28-19)24-25-22(18)20-10-5-14-29-20/h3-5,7-10,13-15,23H,2,6,11-12H2,1H3,(H,24,25).
What are the key properties of N-[2-(3,5-dithiophen-2-yl-1H-pyrazol-4-yl)ethyl]-3-propylbenzenesulfonamide?
N-[2-(3,5-dithiophen-2-yl-1H-pyrazol-4-yl)ethyl]-3-propylbenzenesulfonamide has a molecular weight of 457.65 g/mol, XLogP of 5.34, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dithiophen-2-yl-1H-pyrazol-4-yl)ethyl]-3-propylbenzenesulfonamide is sourced from PubChem (CID 59811102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).