N-[4-(benzenesulfonyl)phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-2-yl]quinazolin-4-amine

C27H25N5O4S3 — CID 67276824

About N-[4-(benzenesulfonyl)phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-2-yl]quinazolin-4-amine

N-[4-(benzenesulfonyl)phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-2-yl]quinazolin-4-amine (PubChem CID 67276824) has the molecular formula C27H25N5O4S3 and a molecular weight of 579.73 g/mol. Its IUPAC name is N-[4-(benzenesulfonyl)phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-2-yl]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[4-(benzenesulfonyl)phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-2-yl]quinazolin-4-amine
• PubChem CID: 67276824
• Molecular Formula: C27H25N5O4S3
• Molecular Weight: 579.73 g/mol
• Exact Mass: 579.11
• IUPAC Name: N-[4-(benzenesulfonyl)phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-2-yl]quinazolin-4-amine
• SMILES: CS(=O)(=O)CCNCc1cnc(-c2ccc3ncnc(Nc4ccc(S(=O)(=O)c5ccccc5)cc4)c3c2)s1
• InChI: InChI=1S/C27H25N5O4S3/c1-38(33,34)14-13-28-16-21-17-29-27(37-21)19-7-12-25-24(15-19)26(31-18-30-25)32-20-8-10-23(11-9-20)39(35,36)22-5-3-2-4-6-22/h2-12,15,17-18,28H,13-14,16H2,1H3,(H,30,31,32)
• InChIKey: LQERKCLPRJEODB-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 131.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.73
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(benzenesulfonyl)phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-2-yl]quinazolin-4-amine?

The IUPAC name of N-[4-(benzenesulfonyl)phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-2-yl]quinazolin-4-amine (CID 67276824) is N-[4-(benzenesulfonyl)phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-2-yl]quinazolin-4-amine.

What is the SMILES notation for N-[4-(benzenesulfonyl)phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-2-yl]quinazolin-4-amine?

The canonical SMILES for N-[4-(benzenesulfonyl)phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-2-yl]quinazolin-4-amine is CS(=O)(=O)CCNCc1cnc(-c2ccc3ncnc(Nc4ccc(S(=O)(=O)c5ccccc5)cc4)c3c2)s1.

What is the InChIKey of N-[4-(benzenesulfonyl)phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-2-yl]quinazolin-4-amine?

The InChIKey is LQERKCLPRJEODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O4S3/c1-38(33,34)14-13-28-16-21-17-29-27(37-21)19-7-12-25-24(15-19)26(31-18-30-25)32-20-8-10-23(11-9-20)39(35,36)22-5-3-2-4-6-22/h2-12,15,17-18,28H,13-14,16H2,1H3,(H,30,31,32).

What are the key properties of N-[4-(benzenesulfonyl)phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-2-yl]quinazolin-4-amine?

N-[4-(benzenesulfonyl)phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-2-yl]quinazolin-4-amine has a molecular weight of 579.73 g/mol, XLogP of 4.46, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(benzenesulfonyl)phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-2-yl]quinazolin-4-amine is sourced from PubChem (CID 67276824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).