N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-1-[(2-methyl-1,3-thiazolidin-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide

C22H27FN6O4S2 — CID 134183448

About N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-1-[(2-methyl-1,3-thiazolidin-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide

N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-1-[(2-methyl-1,3-thiazolidin-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide (PubChem CID 134183448) has the molecular formula C22H27FN6O4S2 and a molecular weight of 522.63 g/mol. Its IUPAC name is N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-1-[(2-methyl-1,3-thiazolidin-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide.

Molecular Properties

• Compound Name: N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-1-[(2-methyl-1,3-thiazolidin-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
• PubChem CID: 134183448
• Molecular Formula: C22H27FN6O4S2
• Molecular Weight: 522.63 g/mol
• Exact Mass: 522.15
• IUPAC Name: N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-1-[(2-methyl-1,3-thiazolidin-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
• SMILES: CC1NCC(Cn2c(=O)n(Cc3cnn(C)c3)c(=O)c3cc(S(=O)(=O)NC4(CF)CC4)ccc32)S1
• InChI: InChI=1S/C22H27FN6O4S2/c1-14-24-9-16(34-14)12-28-19-4-3-17(35(32,33)26-22(13-23)5-6-22)7-18(19)20(30)29(21(28)31)11-15-8-25-27(2)10-15/h3-4,7-8,10,14,16,24,26H,5-6,9,11-13H2,1-2H3
• InChIKey: CMTCUUFLLKPQNS-UHFFFAOYSA-N
• XLogP: 0.78
• TPSA: 120.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.63
LogP ≤ 5	0.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-1-[(2-methyl-1,3-thiazolidin-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide?

The IUPAC name of N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-1-[(2-methyl-1,3-thiazolidin-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide (CID 134183448) is N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-1-[(2-methyl-1,3-thiazolidin-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide.

What is the SMILES notation for N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-1-[(2-methyl-1,3-thiazolidin-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide?

The canonical SMILES for N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-1-[(2-methyl-1,3-thiazolidin-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide is CC1NCC(Cn2c(=O)n(Cc3cnn(C)c3)c(=O)c3cc(S(=O)(=O)NC4(CF)CC4)ccc32)S1.

What is the InChIKey of N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-1-[(2-methyl-1,3-thiazolidin-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide?

The InChIKey is CMTCUUFLLKPQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6O4S2/c1-14-24-9-16(34-14)12-28-19-4-3-17(35(32,33)26-22(13-23)5-6-22)7-18(19)20(30)29(21(28)31)11-15-8-25-27(2)10-15/h3-4,7-8,10,14,16,24,26H,5-6,9,11-13H2,1-2H3.

What are the key properties of N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-1-[(2-methyl-1,3-thiazolidin-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide?

N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-1-[(2-methyl-1,3-thiazolidin-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide has a molecular weight of 522.63 g/mol, XLogP of 0.78, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-1-[(2-methyl-1,3-thiazolidin-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide is sourced from PubChem (CID 134183448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).