4-methylsulfonyl-N-(3-quinazolin-4-ylphenyl)benzenesulfonamide

C21H17N3O4S2 — CID 71263613

IUPAC4-methylsulfonyl-N-(3-quinazolin-4-ylphenyl)benzenesulfonamide
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)Nc2cccc(-c3ncnc4ccccc34)c2)cc1
InChIInChI=1S/C21H17N3O4S2/c1-29(25,26)17-9-11-18(12-10-17)30(27,28)24-16-6-4-5-15(13-16)21-19-7-2-3-8-20(19)22-14-23-21/h2-14,24H,1H3
InChIKeyFMVDKTPCFDGBNO-UHFFFAOYSA-N
MW439.52 g/mol
LogP3.50
Rot. Bonds5

About 4-methylsulfonyl-N-(3-quinazolin-4-ylphenyl)benzenesulfonamide

4-methylsulfonyl-N-(3-quinazolin-4-ylphenyl)benzenesulfonamide (PubChem CID 71263613) has the molecular formula C21H17N3O4S2 and a molecular weight of 439.52 g/mol. Its IUPAC name is 4-methylsulfonyl-N-(3-quinazolin-4-ylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-methylsulfonyl-N-(3-quinazolin-4-ylphenyl)benzenesulfonamide
PubChem CID71263613
Molecular FormulaC21H17N3O4S2
Molecular Weight439.52 g/mol
Exact Mass439.07
IUPAC Name4-methylsulfonyl-N-(3-quinazolin-4-ylphenyl)benzenesulfonamide
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)Nc2cccc(-c3ncnc4ccccc34)c2)cc1
InChIInChI=1S/C21H17N3O4S2/c1-29(25,26)17-9-11-18(12-10-17)30(27,28)24-16-6-4-5-15(13-16)21-19-7-2-3-8-20(19)22-14-23-21/h2-14,24H,1H3
InChIKeyFMVDKTPCFDGBNO-UHFFFAOYSA-N
XLogP3.50
TPSA106.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-N-(3-quinazolin-4-ylphenyl)benzenesulfonamide?
The IUPAC name of 4-methylsulfonyl-N-(3-quinazolin-4-ylphenyl)benzenesulfonamide (CID 71263613) is 4-methylsulfonyl-N-(3-quinazolin-4-ylphenyl)benzenesulfonamide.
What is the SMILES notation for 4-methylsulfonyl-N-(3-quinazolin-4-ylphenyl)benzenesulfonamide?
The canonical SMILES for 4-methylsulfonyl-N-(3-quinazolin-4-ylphenyl)benzenesulfonamide is CS(=O)(=O)c1ccc(S(=O)(=O)Nc2cccc(-c3ncnc4ccccc34)c2)cc1.
What is the InChIKey of 4-methylsulfonyl-N-(3-quinazolin-4-ylphenyl)benzenesulfonamide?
The InChIKey is FMVDKTPCFDGBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4S2/c1-29(25,26)17-9-11-18(12-10-17)30(27,28)24-16-6-4-5-15(13-16)21-19-7-2-3-8-20(19)22-14-23-21/h2-14,24H,1H3.
What are the key properties of 4-methylsulfonyl-N-(3-quinazolin-4-ylphenyl)benzenesulfonamide?
4-methylsulfonyl-N-(3-quinazolin-4-ylphenyl)benzenesulfonamide has a molecular weight of 439.52 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-N-(3-quinazolin-4-ylphenyl)benzenesulfonamide is sourced from PubChem (CID 71263613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).