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

C21H19N3O3S2 — CID 42956565

IUPACN-[4-[2-(benzenesulfonyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccccc3)C(c3cccs3)C2)cc1
InChIInChI=1S/C21H19N3O3S2/c1-15(25)22-17-11-9-16(10-12-17)19-14-20(21-8-5-13-28-21)24(23-19)29(26,27)18-6-3-2-4-7-18/h2-13,20H,14H2,1H3,(H,22,25)
InChIKeyVTSQXDPPFQBDLU-UHFFFAOYSA-N
MW425.54 g/mol
LogP4.25
Rot. Bonds5

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

N-[4-[2-(benzenesulfonyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]acetamide (PubChem CID 42956565) has the molecular formula C21H19N3O3S2 and a molecular weight of 425.54 g/mol. Its IUPAC name is N-[4-[2-(benzenesulfonyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-(benzenesulfonyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]acetamide
PubChem CID42956565
Molecular FormulaC21H19N3O3S2
Molecular Weight425.54 g/mol
Exact Mass425.09
IUPAC NameN-[4-[2-(benzenesulfonyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccccc3)C(c3cccs3)C2)cc1
InChIInChI=1S/C21H19N3O3S2/c1-15(25)22-17-11-9-16(10-12-17)19-14-20(21-8-5-13-28-21)24(23-19)29(26,27)18-6-3-2-4-7-18/h2-13,20H,14H2,1H3,(H,22,25)
InChIKeyVTSQXDPPFQBDLU-UHFFFAOYSA-N
XLogP4.25
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[2-(3-chlorophenyl)sulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 91653552
N-[4-(2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)phenyl]-4-chlorobenzenesulfonamide
CID 4575263
N-[4-[(3R)-2-benzoyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 41043898
(3S)-2-(benzenesulfonyl)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazole
CID 7377538
N-[3-[(3S)-2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]acetamide
CID 40819667
(3S)-5-(4-chlorophenyl)-2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazole
CID 949479
N-[3-[2-(4-fluorophenyl)sulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 4569416
N-[3-[2-(3-chlorophenyl)sulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 91653519
N-[3-[(3S)-2-(3-chlorophenyl)sulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 99801364
N-[3-[(3S)-2-(4-methoxyphenyl)sulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 41043587
2-[(3R)-2-(benzenesulfonyl)-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl]phenol
CID 7150511
N-[4-[(3S)-3-(furan-2-yl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]acetamide
CID 40819624

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(benzenesulfonyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]acetamide?
The IUPAC name of N-[4-[2-(benzenesulfonyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]acetamide (CID 42956565) is N-[4-[2-(benzenesulfonyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[2-(benzenesulfonyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[2-(benzenesulfonyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]acetamide is CC(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccccc3)C(c3cccs3)C2)cc1.
What is the InChIKey of N-[4-[2-(benzenesulfonyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]acetamide?
The InChIKey is VTSQXDPPFQBDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S2/c1-15(25)22-17-11-9-16(10-12-17)19-14-20(21-8-5-13-28-21)24(23-19)29(26,27)18-6-3-2-4-7-18/h2-13,20H,14H2,1H3,(H,22,25).
What are the key properties of N-[4-[2-(benzenesulfonyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]acetamide?
N-[4-[2-(benzenesulfonyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]acetamide has a molecular weight of 425.54 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(benzenesulfonyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]acetamide is sourced from PubChem (CID 42956565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).