N-[3-[2-(benzenesulfonyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide

C21H21N3O4S3 — CID 2964794

IUPACN-[3-[2-(benzenesulfonyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccccc3)C(c3cccs3)C2)c1
InChIInChI=1S/C21H21N3O4S3/c1-2-30(25,26)23-17-9-6-8-16(14-17)19-15-20(21-12-7-13-29-21)24(22-19)31(27,28)18-10-4-3-5-11-18/h3-14,20,23H,2,15H2,1H3
InChIKeyMERHQDJAILWTAP-UHFFFAOYSA-N
MW475.62 g/mol
LogP4.05
Rot. Bonds7

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

N-[3-[2-(benzenesulfonyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide (PubChem CID 2964794) has the molecular formula C21H21N3O4S3 and a molecular weight of 475.62 g/mol. Its IUPAC name is N-[3-[2-(benzenesulfonyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[3-[2-(benzenesulfonyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
PubChem CID2964794
Molecular FormulaC21H21N3O4S3
Molecular Weight475.62 g/mol
Exact Mass475.07
IUPAC NameN-[3-[2-(benzenesulfonyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccccc3)C(c3cccs3)C2)c1
InChIInChI=1S/C21H21N3O4S3/c1-2-30(25,26)23-17-9-6-8-16(14-17)19-15-20(21-12-7-13-29-21)24(22-19)31(27,28)18-10-4-3-5-11-18/h3-14,20,23H,2,15H2,1H3
InChIKeyMERHQDJAILWTAP-UHFFFAOYSA-N
XLogP4.05
TPSA95.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.62
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)phenyl]ethanesulfonamide
CID 2963394
N-[[5-[3-(methanesulfonamido)phenyl]thiophen-2-yl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide
CID 89700756
5-(4-fluorophenyl)-1-(phenylsulfonyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazole
CID 2916072
N-(4-(1-(methylsulfonyl)-5-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-3-yl)phenyl)ethanesulfonamide
CID 3157407
N-[3-[2-ethylsulfonyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 3554496
N-(4-(1-(phenylsulfonyl)-5-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-3-yl)phenyl)methanesulfonamide
CID 3632527
N-{3-[1-(ethanesulfonyl)-5-phenyl-4,5-dihydro-1H-pyrazol-3-yl]phenyl}methanesulfonamide
CID 4092145
N-(4-(1-(methylsulfonyl)-5-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-3-yl)phenyl)methanesulfonamide
CID 4134680
N-(3-(1-(methylsulfonyl)-5-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-3-yl)phenyl)ethanesulfonamide
CID 4354036
N-[3-(2-ethylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)phenyl]ethanesulfonamide
CID 4463546
N-(3-(5-(thiophen-2-yl)-1-tosyl-4,5-dihydro-1H-pyrazol-3-yl)phenyl)ethanesulfonamide
CID 4463547
N-[3-[2-(4-fluorophenyl)sulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 4463549

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(benzenesulfonyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
The IUPAC name of N-[3-[2-(benzenesulfonyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide (CID 2964794) is N-[3-[2-(benzenesulfonyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[3-[2-(benzenesulfonyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[3-[2-(benzenesulfonyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccccc3)C(c3cccs3)C2)c1.
What is the InChIKey of N-[3-[2-(benzenesulfonyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
The InChIKey is MERHQDJAILWTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S3/c1-2-30(25,26)23-17-9-6-8-16(14-17)19-15-20(21-12-7-13-29-21)24(22-19)31(27,28)18-10-4-3-5-11-18/h3-14,20,23H,2,15H2,1H3.
What are the key properties of N-[3-[2-(benzenesulfonyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
N-[3-[2-(benzenesulfonyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide has a molecular weight of 475.62 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(benzenesulfonyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 2964794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).