N-[[4-(benzenesulfonyl)phenyl]methyl]quinazoline-6-carboxamide

C22H17N3O3S — CID 66610060

IUPACN-[[4-(benzenesulfonyl)phenyl]methyl]quinazoline-6-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)c1ccc2ncncc2c1
InChIInChI=1S/C22H17N3O3S/c26-22(17-8-11-21-18(12-17)14-23-15-25-21)24-13-16-6-9-20(10-7-16)29(27,28)19-4-2-1-3-5-19/h1-12,14-15H,13H2,(H,24,26)
InChIKeyUIOGPUYWXWPOFP-UHFFFAOYSA-N
MW403.46 g/mol
LogP3.39
Rot. Bonds5

About N-[[4-(benzenesulfonyl)phenyl]methyl]quinazoline-6-carboxamide

N-[[4-(benzenesulfonyl)phenyl]methyl]quinazoline-6-carboxamide (PubChem CID 66610060) has the molecular formula C22H17N3O3S and a molecular weight of 403.46 g/mol. Its IUPAC name is N-[[4-(benzenesulfonyl)phenyl]methyl]quinazoline-6-carboxamide.

Molecular Properties

Compound NameN-[[4-(benzenesulfonyl)phenyl]methyl]quinazoline-6-carboxamide
PubChem CID66610060
Molecular FormulaC22H17N3O3S
Molecular Weight403.46 g/mol
Exact Mass403.10
IUPAC NameN-[[4-(benzenesulfonyl)phenyl]methyl]quinazoline-6-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)c1ccc2ncncc2c1
InChIInChI=1S/C22H17N3O3S/c26-22(17-8-11-21-18(12-17)14-23-15-25-21)24-13-16-6-9-20(10-7-16)29(27,28)19-4-2-1-3-5-19/h1-12,14-15H,13H2,(H,24,26)
InChIKeyUIOGPUYWXWPOFP-UHFFFAOYSA-N
XLogP3.39
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(benzenesulfonyl)phenyl]methyl]quinazoline-6-carboxamide?
The IUPAC name of N-[[4-(benzenesulfonyl)phenyl]methyl]quinazoline-6-carboxamide (CID 66610060) is N-[[4-(benzenesulfonyl)phenyl]methyl]quinazoline-6-carboxamide.
What is the SMILES notation for N-[[4-(benzenesulfonyl)phenyl]methyl]quinazoline-6-carboxamide?
The canonical SMILES for N-[[4-(benzenesulfonyl)phenyl]methyl]quinazoline-6-carboxamide is O=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)c1ccc2ncncc2c1.
What is the InChIKey of N-[[4-(benzenesulfonyl)phenyl]methyl]quinazoline-6-carboxamide?
The InChIKey is UIOGPUYWXWPOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3S/c26-22(17-8-11-21-18(12-17)14-23-15-25-21)24-13-16-6-9-20(10-7-16)29(27,28)19-4-2-1-3-5-19/h1-12,14-15H,13H2,(H,24,26).
What are the key properties of N-[[4-(benzenesulfonyl)phenyl]methyl]quinazoline-6-carboxamide?
N-[[4-(benzenesulfonyl)phenyl]methyl]quinazoline-6-carboxamide has a molecular weight of 403.46 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(benzenesulfonyl)phenyl]methyl]quinazoline-6-carboxamide is sourced from PubChem (CID 66610060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).