4-benzylsulfanyl-2-chloro-5-[(4-oxo-3H-quinazolin-2-yl)sulfamoyl]benzamide

C22H17ClN4O4S2 — CID 135932081

IUPAC4-benzylsulfanyl-2-chloro-5-[(4-oxo-3H-quinazolin-2-yl)sulfamoyl]benzamide
SMILESNC(=O)c1cc(S(=O)(=O)Nc2nc3ccccc3c(=O)[nH]2)c(SCc2ccccc2)cc1Cl
InChIInChI=1S/C22H17ClN4O4S2/c23-16-11-18(32-12-13-6-2-1-3-7-13)19(10-15(16)20(24)28)33(30,31)27-22-25-17-9-5-4-8-14(17)21(29)26-22/h1-11H,12H2,(H2,24,28)(H2,25,26,27,29)
InChIKeyXZHUYCOGLMLKBW-UHFFFAOYSA-N
MW500.99 g/mol
LogP3.77
Rot. Bonds7

About 4-benzylsulfanyl-2-chloro-5-[(4-oxo-3H-quinazolin-2-yl)sulfamoyl]benzamide

4-benzylsulfanyl-2-chloro-5-[(4-oxo-3H-quinazolin-2-yl)sulfamoyl]benzamide (PubChem CID 135932081) has the molecular formula C22H17ClN4O4S2 and a molecular weight of 500.99 g/mol. Its IUPAC name is 4-benzylsulfanyl-2-chloro-5-[(4-oxo-3H-quinazolin-2-yl)sulfamoyl]benzamide.

Molecular Properties

Compound Name4-benzylsulfanyl-2-chloro-5-[(4-oxo-3H-quinazolin-2-yl)sulfamoyl]benzamide
PubChem CID135932081
Molecular FormulaC22H17ClN4O4S2
Molecular Weight500.99 g/mol
Exact Mass500.04
IUPAC Name4-benzylsulfanyl-2-chloro-5-[(4-oxo-3H-quinazolin-2-yl)sulfamoyl]benzamide
SMILESNC(=O)c1cc(S(=O)(=O)Nc2nc3ccccc3c(=O)[nH]2)c(SCc2ccccc2)cc1Cl
InChIInChI=1S/C22H17ClN4O4S2/c23-16-11-18(32-12-13-6-2-1-3-7-13)19(10-15(16)20(24)28)33(30,31)27-22-25-17-9-5-4-8-14(17)21(29)26-22/h1-11H,12H2,(H2,24,28)(H2,25,26,27,29)
InChIKeyXZHUYCOGLMLKBW-UHFFFAOYSA-N
XLogP3.77
TPSA135.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.99
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-2-chloro-5-[(4-oxo-3H-quinazolin-2-yl)sulfamoyl]benzamide?
The IUPAC name of 4-benzylsulfanyl-2-chloro-5-[(4-oxo-3H-quinazolin-2-yl)sulfamoyl]benzamide (CID 135932081) is 4-benzylsulfanyl-2-chloro-5-[(4-oxo-3H-quinazolin-2-yl)sulfamoyl]benzamide.
What is the SMILES notation for 4-benzylsulfanyl-2-chloro-5-[(4-oxo-3H-quinazolin-2-yl)sulfamoyl]benzamide?
The canonical SMILES for 4-benzylsulfanyl-2-chloro-5-[(4-oxo-3H-quinazolin-2-yl)sulfamoyl]benzamide is NC(=O)c1cc(S(=O)(=O)Nc2nc3ccccc3c(=O)[nH]2)c(SCc2ccccc2)cc1Cl.
What is the InChIKey of 4-benzylsulfanyl-2-chloro-5-[(4-oxo-3H-quinazolin-2-yl)sulfamoyl]benzamide?
The InChIKey is XZHUYCOGLMLKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O4S2/c23-16-11-18(32-12-13-6-2-1-3-7-13)19(10-15(16)20(24)28)33(30,31)27-22-25-17-9-5-4-8-14(17)21(29)26-22/h1-11H,12H2,(H2,24,28)(H2,25,26,27,29).
What are the key properties of 4-benzylsulfanyl-2-chloro-5-[(4-oxo-3H-quinazolin-2-yl)sulfamoyl]benzamide?
4-benzylsulfanyl-2-chloro-5-[(4-oxo-3H-quinazolin-2-yl)sulfamoyl]benzamide has a molecular weight of 500.99 g/mol, XLogP of 3.77, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-2-chloro-5-[(4-oxo-3H-quinazolin-2-yl)sulfamoyl]benzamide is sourced from PubChem (CID 135932081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).