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

C20H16F3N3O2S3 — CID 59811066

IUPACN-[2-(3,5-dithiophen-2-yl-1H-pyrazol-4-yl)ethyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCCc1c(-c2cccs2)n[nH]c1-c1cccs1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H16F3N3O2S3/c21-20(22,23)13-4-1-5-14(12-13)31(27,28)24-9-8-15-18(16-6-2-10-29-16)25-26-19(15)17-7-3-11-30-17/h1-7,10-12,24H,8-9H2,(H,25,26)
InChIKeyONCXRCYOGFFHOW-UHFFFAOYSA-N
MW483.56 g/mol
LogP5.41
Rot. Bonds7

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

N-[2-(3,5-dithiophen-2-yl-1H-pyrazol-4-yl)ethyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 59811066) has the molecular formula C20H16F3N3O2S3 and a molecular weight of 483.56 g/mol. Its IUPAC name is N-[2-(3,5-dithiophen-2-yl-1H-pyrazol-4-yl)ethyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3,5-dithiophen-2-yl-1H-pyrazol-4-yl)ethyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID59811066
Molecular FormulaC20H16F3N3O2S3
Molecular Weight483.56 g/mol
Exact Mass483.04
IUPAC NameN-[2-(3,5-dithiophen-2-yl-1H-pyrazol-4-yl)ethyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCCc1c(-c2cccs2)n[nH]c1-c1cccs1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H16F3N3O2S3/c21-20(22,23)13-4-1-5-14(12-13)31(27,28)24-9-8-15-18(16-6-2-10-29-16)25-26-19(15)17-7-3-11-30-17/h1-7,10-12,24H,8-9H2,(H,25,26)
InChIKeyONCXRCYOGFFHOW-UHFFFAOYSA-N
XLogP5.41
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.56
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[2-(3,5-dithiophen-2-yl-1H-pyrazol-4-yl)ethyl]-3-(trifluoromethyl)benzenesulfonamide (CID 59811066) is N-[2-(3,5-dithiophen-2-yl-1H-pyrazol-4-yl)ethyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[2-(3,5-dithiophen-2-yl-1H-pyrazol-4-yl)ethyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[2-(3,5-dithiophen-2-yl-1H-pyrazol-4-yl)ethyl]-3-(trifluoromethyl)benzenesulfonamide is O=S(=O)(NCCc1c(-c2cccs2)n[nH]c1-c1cccs1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[2-(3,5-dithiophen-2-yl-1H-pyrazol-4-yl)ethyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is ONCXRCYOGFFHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O2S3/c21-20(22,23)13-4-1-5-14(12-13)31(27,28)24-9-8-15-18(16-6-2-10-29-16)25-26-19(15)17-7-3-11-30-17/h1-7,10-12,24H,8-9H2,(H,25,26).
What are the key properties of N-[2-(3,5-dithiophen-2-yl-1H-pyrazol-4-yl)ethyl]-3-(trifluoromethyl)benzenesulfonamide?
N-[2-(3,5-dithiophen-2-yl-1H-pyrazol-4-yl)ethyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 483.56 g/mol, XLogP of 5.41, 7 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-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 59811066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).