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

C21H19N3O3S2 — CID 40942906

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

N-[3-[(3S)-2-benzoyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (PubChem CID 40942906) has the molecular formula C21H19N3O3S2 and a molecular weight of 425.54 g/mol. Its IUPAC name is N-[3-[(3S)-2-benzoyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[(3S)-2-benzoyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
• PubChem CID: 40942906
• Molecular Formula: C21H19N3O3S2
• Molecular Weight: 425.54 g/mol
• Exact Mass: 425.09
• IUPAC Name: N-[3-[(3S)-2-benzoyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
• SMILES: CS(=O)(=O)Nc1cccc(C2=NN(C(=O)c3ccccc3)[C@H](c3cccs3)C2)c1
• InChI: InChI=1S/C21H19N3O3S2/c1-29(26,27)23-17-10-5-9-16(13-17)18-14-19(20-11-6-12-28-20)24(22-18)21(25)15-7-3-2-4-8-15/h2-13,19,23H,14H2,1H3/t19-/m0/s1
• InChIKey: ZPSFVDJINHRFPU-IBGZPJMESA-N
• XLogP: 4.11
• TPSA: 78.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.54
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3S)-2-benzoyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?

The IUPAC name of N-[3-[(3S)-2-benzoyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (CID 40942906) is N-[3-[(3S)-2-benzoyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[3-[(3S)-2-benzoyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?

The canonical SMILES for N-[3-[(3S)-2-benzoyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(C2=NN(C(=O)c3ccccc3)[C@H](c3cccs3)C2)c1.

What is the InChIKey of N-[3-[(3S)-2-benzoyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?

The InChIKey is ZPSFVDJINHRFPU-IBGZPJMESA-N. The full InChI is InChI=1S/C21H19N3O3S2/c1-29(26,27)23-17-10-5-9-16(13-17)18-14-19(20-11-6-12-28-20)24(22-18)21(25)15-7-3-2-4-8-15/h2-13,19,23H,14H2,1H3/t19-/m0/s1.

What are the key properties of N-[3-[(3S)-2-benzoyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?

N-[3-[(3S)-2-benzoyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide has a molecular weight of 425.54 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(3S)-2-benzoyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 40942906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).