3-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]benzenesulfonamide

C17H16N4O4S2 — CID 25211991

IUPAC3-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCS(=O)(=O)c1ccc(-c2ccnc(Nc3cccc(S(N)(=O)=O)c3)n2)cc1
InChIInChI=1S/C17H16N4O4S2/c1-26(22,23)14-7-5-12(6-8-14)16-9-10-19-17(21-16)20-13-3-2-4-15(11-13)27(18,24)25/h2-11H,1H3,(H2,18,24,25)(H,19,20,21)
InChIKeyBUAWQSWTSSBGSI-UHFFFAOYSA-N
MW404.47 g/mol
LogP1.94
Rot. Bonds5

About 3-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]benzenesulfonamide

3-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 25211991) has the molecular formula C17H16N4O4S2 and a molecular weight of 404.47 g/mol. Its IUPAC name is 3-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID25211991
Molecular FormulaC17H16N4O4S2
Molecular Weight404.47 g/mol
Exact Mass404.06
IUPAC Name3-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCS(=O)(=O)c1ccc(-c2ccnc(Nc3cccc(S(N)(=O)=O)c3)n2)cc1
InChIInChI=1S/C17H16N4O4S2/c1-26(22,23)14-7-5-12(6-8-14)16-9-10-19-17(21-16)20-13-3-2-4-15(11-13)27(18,24)25/h2-11H,1H3,(H2,18,24,25)(H,19,20,21)
InChIKeyBUAWQSWTSSBGSI-UHFFFAOYSA-N
XLogP1.94
TPSA132.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]benzenesulfonamide (CID 25211991) is 3-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]benzenesulfonamide is CS(=O)(=O)c1ccc(-c2ccnc(Nc3cccc(S(N)(=O)=O)c3)n2)cc1.
What is the InChIKey of 3-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is BUAWQSWTSSBGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4S2/c1-26(22,23)14-7-5-12(6-8-14)16-9-10-19-17(21-16)20-13-3-2-4-15(11-13)27(18,24)25/h2-11H,1H3,(H2,18,24,25)(H,19,20,21).
What are the key properties of 3-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]benzenesulfonamide?
3-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 404.47 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 25211991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).