N-[4-[(3S)-2-(6-chloro-4-phenylquinazolin-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide

C28H22ClN5O2S2 — CID 97354022

About N-[4-[(3S)-2-(6-chloro-4-phenylquinazolin-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide

N-[4-[(3S)-2-(6-chloro-4-phenylquinazolin-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (PubChem CID 97354022) has the molecular formula C28H22ClN5O2S2 and a molecular weight of 560.10 g/mol. Its IUPAC name is N-[4-[(3S)-2-(6-chloro-4-phenylquinazolin-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[(3S)-2-(6-chloro-4-phenylquinazolin-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
• PubChem CID: 97354022
• Molecular Formula: C28H22ClN5O2S2
• Molecular Weight: 560.10 g/mol
• Exact Mass: 559.09
• IUPAC Name: N-[4-[(3S)-2-(6-chloro-4-phenylquinazolin-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
• SMILES: CS(=O)(=O)Nc1ccc(C2=NN(c3nc(-c4ccccc4)c4cc(Cl)ccc4n3)[C@H](c3cccs3)C2)cc1
• InChI: InChI=1S/C28H22ClN5O2S2/c1-38(35,36)33-21-12-9-18(10-13-21)24-17-25(26-8-5-15-37-26)34(32-24)28-30-23-14-11-20(29)16-22(23)27(31-28)19-6-3-2-4-7-19/h2-16,25,33H,17H2,1H3/t25-/m0/s1
• InChIKey: ZDKKLHMWEQQCBO-VWLOTQADSA-N
• XLogP: 6.74
• TPSA: 87.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.10
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S)-2-(6-chloro-4-phenylquinazolin-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?

The IUPAC name of N-[4-[(3S)-2-(6-chloro-4-phenylquinazolin-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (CID 97354022) is N-[4-[(3S)-2-(6-chloro-4-phenylquinazolin-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[4-[(3S)-2-(6-chloro-4-phenylquinazolin-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?

The canonical SMILES for N-[4-[(3S)-2-(6-chloro-4-phenylquinazolin-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(C2=NN(c3nc(-c4ccccc4)c4cc(Cl)ccc4n3)[C@H](c3cccs3)C2)cc1.

What is the InChIKey of N-[4-[(3S)-2-(6-chloro-4-phenylquinazolin-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?

The InChIKey is ZDKKLHMWEQQCBO-VWLOTQADSA-N. The full InChI is InChI=1S/C28H22ClN5O2S2/c1-38(35,36)33-21-12-9-18(10-13-21)24-17-25(26-8-5-15-37-26)34(32-24)28-30-23-14-11-20(29)16-22(23)27(31-28)19-6-3-2-4-7-19/h2-16,25,33H,17H2,1H3/t25-/m0/s1.

What are the key properties of N-[4-[(3S)-2-(6-chloro-4-phenylquinazolin-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?

N-[4-[(3S)-2-(6-chloro-4-phenylquinazolin-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide has a molecular weight of 560.10 g/mol, XLogP of 6.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3S)-2-(6-chloro-4-phenylquinazolin-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 97354022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).