N-[3-(2-ethylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)phenyl]methanesulfonamide

C16H19N3O4S3 — CID 4623219

IUPACN-[3-(2-ethylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)phenyl]methanesulfonamide
SMILESCCS(=O)(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)CC1c1cccs1
InChIInChI=1S/C16H19N3O4S3/c1-3-26(22,23)19-15(16-8-5-9-24-16)11-14(17-19)12-6-4-7-13(10-12)18-25(2,20)21/h4-10,15,18H,3,11H2,1-2H3
InChIKeyTZPYUDYWESRYCF-UHFFFAOYSA-N
MW413.55 g/mol
LogP2.62
Rot. Bonds6

About N-[3-(2-ethylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)phenyl]methanesulfonamide

N-[3-(2-ethylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)phenyl]methanesulfonamide (PubChem CID 4623219) has the molecular formula C16H19N3O4S3 and a molecular weight of 413.55 g/mol. Its IUPAC name is N-[3-(2-ethylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-(2-ethylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)phenyl]methanesulfonamide
PubChem CID4623219
Molecular FormulaC16H19N3O4S3
Molecular Weight413.55 g/mol
Exact Mass413.05
IUPAC NameN-[3-(2-ethylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)phenyl]methanesulfonamide
SMILESCCS(=O)(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)CC1c1cccs1
InChIInChI=1S/C16H19N3O4S3/c1-3-26(22,23)19-15(16-8-5-9-24-16)11-14(17-19)12-6-4-7-13(10-12)18-25(2,20)21/h4-10,15,18H,3,11H2,1-2H3
InChIKeyTZPYUDYWESRYCF-UHFFFAOYSA-N
XLogP2.62
TPSA95.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)phenyl]methanesulfonamide?
The IUPAC name of N-[3-(2-ethylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)phenyl]methanesulfonamide (CID 4623219) is N-[3-(2-ethylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-(2-ethylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)phenyl]methanesulfonamide?
The canonical SMILES for N-[3-(2-ethylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)phenyl]methanesulfonamide is CCS(=O)(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)CC1c1cccs1.
What is the InChIKey of N-[3-(2-ethylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)phenyl]methanesulfonamide?
The InChIKey is TZPYUDYWESRYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S3/c1-3-26(22,23)19-15(16-8-5-9-24-16)11-14(17-19)12-6-4-7-13(10-12)18-25(2,20)21/h4-10,15,18H,3,11H2,1-2H3.
What are the key properties of N-[3-(2-ethylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)phenyl]methanesulfonamide?
N-[3-(2-ethylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)phenyl]methanesulfonamide has a molecular weight of 413.55 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-ethylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)phenyl]methanesulfonamide is sourced from PubChem (CID 4623219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).