N-[4-(benzenesulfonyl)phenyl]-6-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine

C27H30N4O5S2 — CID 5329491

IUPACN-[4-(benzenesulfonyl)phenyl]-6-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine
SMILESCS(=O)(=O)CCNCCCCOc1ccc2ncnc(Nc3ccc(S(=O)(=O)c4ccccc4)cc3)c2c1
InChIInChI=1S/C27H30N4O5S2/c1-37(32,33)18-16-28-15-5-6-17-36-22-11-14-26-25(19-22)27(30-20-29-26)31-21-9-12-24(13-10-21)38(34,35)23-7-3-2-4-8-23/h2-4,7-14,19-20,28H,5-6,15-18H2,1H3,(H,29,30,31)
InChIKeyPEBATQNNPRRNAH-UHFFFAOYSA-N
MW554.69 g/mol
LogP4.00
Rot. Bonds13

About N-[4-(benzenesulfonyl)phenyl]-6-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine

N-[4-(benzenesulfonyl)phenyl]-6-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine (PubChem CID 5329491) has the molecular formula C27H30N4O5S2 and a molecular weight of 554.69 g/mol. Its IUPAC name is N-[4-(benzenesulfonyl)phenyl]-6-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine.

Molecular Properties

Compound NameN-[4-(benzenesulfonyl)phenyl]-6-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine
PubChem CID5329491
Molecular FormulaC27H30N4O5S2
Molecular Weight554.69 g/mol
Exact Mass554.17
IUPAC NameN-[4-(benzenesulfonyl)phenyl]-6-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine
SMILESCS(=O)(=O)CCNCCCCOc1ccc2ncnc(Nc3ccc(S(=O)(=O)c4ccccc4)cc3)c2c1
InChIInChI=1S/C27H30N4O5S2/c1-37(32,33)18-16-28-15-5-6-17-36-22-11-14-26-25(19-22)27(30-20-29-26)31-21-9-12-24(13-10-21)38(34,35)23-7-3-2-4-8-23/h2-4,7-14,19-20,28H,5-6,15-18H2,1H3,(H,29,30,31)
InChIKeyPEBATQNNPRRNAH-UHFFFAOYSA-N
XLogP4.00
TPSA127.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.69
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(benzenesulfonyl)phenyl]-6-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine?
The IUPAC name of N-[4-(benzenesulfonyl)phenyl]-6-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine (CID 5329491) is N-[4-(benzenesulfonyl)phenyl]-6-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine.
What is the SMILES notation for N-[4-(benzenesulfonyl)phenyl]-6-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine?
The canonical SMILES for N-[4-(benzenesulfonyl)phenyl]-6-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine is CS(=O)(=O)CCNCCCCOc1ccc2ncnc(Nc3ccc(S(=O)(=O)c4ccccc4)cc3)c2c1.
What is the InChIKey of N-[4-(benzenesulfonyl)phenyl]-6-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine?
The InChIKey is PEBATQNNPRRNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O5S2/c1-37(32,33)18-16-28-15-5-6-17-36-22-11-14-26-25(19-22)27(30-20-29-26)31-21-9-12-24(13-10-21)38(34,35)23-7-3-2-4-8-23/h2-4,7-14,19-20,28H,5-6,15-18H2,1H3,(H,29,30,31).
What are the key properties of N-[4-(benzenesulfonyl)phenyl]-6-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine?
N-[4-(benzenesulfonyl)phenyl]-6-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine has a molecular weight of 554.69 g/mol, XLogP of 4.00, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(benzenesulfonyl)phenyl]-6-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine is sourced from PubChem (CID 5329491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).