N-[4-(butylcarbamoylsulfamoyl)phenyl]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C28H29N5O6S2 — CID 132609298

IUPACN-[4-(butylcarbamoylsulfamoyl)phenyl]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCCCCNC(=O)NS(=O)(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H29N5O6S2/c1-3-4-17-29-27(36)32-41(37,38)22-15-9-19(10-16-22)30-25(34)18-40-28-31-24-8-6-5-7-23(24)26(35)33(28)20-11-13-21(39-2)14-12-20/h5-16H,3-4,17-18H2,1-2H3,(H,30,34)(H2,29,32,36)
InChIKeyXSEVZDJPQQSGDW-UHFFFAOYSA-N
MW595.70 g/mol
LogP3.91
Rot. Bonds11

About N-[4-(butylcarbamoylsulfamoyl)phenyl]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-[4-(butylcarbamoylsulfamoyl)phenyl]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 132609298) has the molecular formula C28H29N5O6S2 and a molecular weight of 595.70 g/mol. Its IUPAC name is N-[4-(butylcarbamoylsulfamoyl)phenyl]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[4-(butylcarbamoylsulfamoyl)phenyl]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID132609298
Molecular FormulaC28H29N5O6S2
Molecular Weight595.70 g/mol
Exact Mass595.16
IUPAC NameN-[4-(butylcarbamoylsulfamoyl)phenyl]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCCCCNC(=O)NS(=O)(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H29N5O6S2/c1-3-4-17-29-27(36)32-41(37,38)22-15-9-19(10-16-22)30-25(34)18-40-28-31-24-8-6-5-7-23(24)26(35)33(28)20-11-13-21(39-2)14-12-20/h5-16H,3-4,17-18H2,1-2H3,(H,30,34)(H2,29,32,36)
InChIKeyXSEVZDJPQQSGDW-UHFFFAOYSA-N
XLogP3.91
TPSA148.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.70
LogP ≤ 53.91
H-Bond Donors ≤ 53
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-(butylcarbamoylsulfamoyl)phenyl]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-[4-(butylcarbamoylsulfamoyl)phenyl]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 132609298) is N-[4-(butylcarbamoylsulfamoyl)phenyl]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[4-(butylcarbamoylsulfamoyl)phenyl]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[4-(butylcarbamoylsulfamoyl)phenyl]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is CCCCNC(=O)NS(=O)(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[4-(butylcarbamoylsulfamoyl)phenyl]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is XSEVZDJPQQSGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O6S2/c1-3-4-17-29-27(36)32-41(37,38)22-15-9-19(10-16-22)30-25(34)18-40-28-31-24-8-6-5-7-23(24)26(35)33(28)20-11-13-21(39-2)14-12-20/h5-16H,3-4,17-18H2,1-2H3,(H,30,34)(H2,29,32,36).
What are the key properties of N-[4-(butylcarbamoylsulfamoyl)phenyl]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-[4-(butylcarbamoylsulfamoyl)phenyl]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 595.70 g/mol, XLogP of 3.91, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(butylcarbamoylsulfamoyl)phenyl]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 132609298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).