(2S)-3-[6-[5-[(3-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide

C25H23ClFN5O5S — CID 148912159

About (2S)-3-[6-[5-[(3-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide

(2S)-3-[6-[5-[(3-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide (PubChem CID 148912159) has the molecular formula C25H23ClFN5O5S and a molecular weight of 560.01 g/mol. Its IUPAC name is (2S)-3-[6-[5-[(3-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide.

Molecular Properties

• Compound Name: (2S)-3-[6-[5-[(3-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide
• PubChem CID: 148912159
• Molecular Formula: C25H23ClFN5O5S
• Molecular Weight: 560.01 g/mol
• Exact Mass: 559.11
• IUPAC Name: (2S)-3-[6-[5-[(3-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide
• SMILES: CNC(=O)[C@@H](C)Cn1cnc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)c(Cl)c4)c3)cc2c1=O
• InChI: InChI=1S/C25H23ClFN5O5S/c1-14(23(33)28-2)12-32-13-30-21-7-4-15(8-18(21)25(32)34)16-9-22(24(37-3)29-11-16)31-38(35,36)17-5-6-20(27)19(26)10-17/h4-11,13-14,31H,12H2,1-3H3,(H,28,33)/t14-/m0/s1
• InChIKey: PIVOENAZRZTUMK-AWEZNQCLSA-N
• XLogP: 3.44
• TPSA: 132.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.01
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[6-[5-[(3-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide?

The IUPAC name of (2S)-3-[6-[5-[(3-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide (CID 148912159) is (2S)-3-[6-[5-[(3-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide.

What is the SMILES notation for (2S)-3-[6-[5-[(3-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide?

The canonical SMILES for (2S)-3-[6-[5-[(3-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide is CNC(=O)[C@@H](C)Cn1cnc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)c(Cl)c4)c3)cc2c1=O.

What is the InChIKey of (2S)-3-[6-[5-[(3-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide?

The InChIKey is PIVOENAZRZTUMK-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H23ClFN5O5S/c1-14(23(33)28-2)12-32-13-30-21-7-4-15(8-18(21)25(32)34)16-9-22(24(37-3)29-11-16)31-38(35,36)17-5-6-20(27)19(26)10-17/h4-11,13-14,31H,12H2,1-3H3,(H,28,33)/t14-/m0/s1.

What are the key properties of (2S)-3-[6-[5-[(3-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide?

(2S)-3-[6-[5-[(3-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide has a molecular weight of 560.01 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[6-[5-[(3-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide is sourced from PubChem (CID 148912159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).