N-[(3-chlorophenyl)methyl]-6-fluoro-5-[2-(4-methylsulfonylpiperazin-2-yl)ethoxy]-4-oxo-3H-quinazoline-2-carboxamide

C23H25ClFN5O5S — CID 135876132

About N-[(3-chlorophenyl)methyl]-6-fluoro-5-[2-(4-methylsulfonylpiperazin-2-yl)ethoxy]-4-oxo-3H-quinazoline-2-carboxamide

N-[(3-chlorophenyl)methyl]-6-fluoro-5-[2-(4-methylsulfonylpiperazin-2-yl)ethoxy]-4-oxo-3H-quinazoline-2-carboxamide (PubChem CID 135876132) has the molecular formula C23H25ClFN5O5S and a molecular weight of 538.00 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-6-fluoro-5-[2-(4-methylsulfonylpiperazin-2-yl)ethoxy]-4-oxo-3H-quinazoline-2-carboxamide.

Molecular Properties

• Compound Name: N-[(3-chlorophenyl)methyl]-6-fluoro-5-[2-(4-methylsulfonylpiperazin-2-yl)ethoxy]-4-oxo-3H-quinazoline-2-carboxamide
• PubChem CID: 135876132
• Molecular Formula: C23H25ClFN5O5S
• Molecular Weight: 538.00 g/mol
• Exact Mass: 537.12
• IUPAC Name: N-[(3-chlorophenyl)methyl]-6-fluoro-5-[2-(4-methylsulfonylpiperazin-2-yl)ethoxy]-4-oxo-3H-quinazoline-2-carboxamide
• SMILES: CS(=O)(=O)N1CCNC(CCOc2c(F)ccc3nc(C(=O)NCc4cccc(Cl)c4)[nH]c(=O)c23)C1
• InChI: InChI=1S/C23H25ClFN5O5S/c1-36(33,34)30-9-8-26-16(13-30)7-10-35-20-17(25)5-6-18-19(20)22(31)29-21(28-18)23(32)27-12-14-3-2-4-15(24)11-14/h2-6,11,16,26H,7-10,12-13H2,1H3,(H,27,32)(H,28,29,31)
• InChIKey: QHWCYRWMOMNZNA-UHFFFAOYSA-N
• XLogP: 1.65
• TPSA: 133.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.00
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-6-fluoro-5-[2-(4-methylsulfonylpiperazin-2-yl)ethoxy]-4-oxo-3H-quinazoline-2-carboxamide?

The IUPAC name of N-[(3-chlorophenyl)methyl]-6-fluoro-5-[2-(4-methylsulfonylpiperazin-2-yl)ethoxy]-4-oxo-3H-quinazoline-2-carboxamide (CID 135876132) is N-[(3-chlorophenyl)methyl]-6-fluoro-5-[2-(4-methylsulfonylpiperazin-2-yl)ethoxy]-4-oxo-3H-quinazoline-2-carboxamide.

What is the SMILES notation for N-[(3-chlorophenyl)methyl]-6-fluoro-5-[2-(4-methylsulfonylpiperazin-2-yl)ethoxy]-4-oxo-3H-quinazoline-2-carboxamide?

The canonical SMILES for N-[(3-chlorophenyl)methyl]-6-fluoro-5-[2-(4-methylsulfonylpiperazin-2-yl)ethoxy]-4-oxo-3H-quinazoline-2-carboxamide is CS(=O)(=O)N1CCNC(CCOc2c(F)ccc3nc(C(=O)NCc4cccc(Cl)c4)[nH]c(=O)c23)C1.

What is the InChIKey of N-[(3-chlorophenyl)methyl]-6-fluoro-5-[2-(4-methylsulfonylpiperazin-2-yl)ethoxy]-4-oxo-3H-quinazoline-2-carboxamide?

The InChIKey is QHWCYRWMOMNZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN5O5S/c1-36(33,34)30-9-8-26-16(13-30)7-10-35-20-17(25)5-6-18-19(20)22(31)29-21(28-18)23(32)27-12-14-3-2-4-15(24)11-14/h2-6,11,16,26H,7-10,12-13H2,1H3,(H,27,32)(H,28,29,31).

What are the key properties of N-[(3-chlorophenyl)methyl]-6-fluoro-5-[2-(4-methylsulfonylpiperazin-2-yl)ethoxy]-4-oxo-3H-quinazoline-2-carboxamide?

N-[(3-chlorophenyl)methyl]-6-fluoro-5-[2-(4-methylsulfonylpiperazin-2-yl)ethoxy]-4-oxo-3H-quinazoline-2-carboxamide has a molecular weight of 538.00 g/mol, XLogP of 1.65, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-chlorophenyl)methyl]-6-fluoro-5-[2-(4-methylsulfonylpiperazin-2-yl)ethoxy]-4-oxo-3H-quinazoline-2-carboxamide is sourced from PubChem (CID 135876132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).