4-(methanesulfonamido)-N-(4-methylpyrimidin-2-yl)benzenesulfonamide

C12H14N4O4S2 — CID 792707

IUPAC4-(methanesulfonamido)-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
SMILESCc1ccnc(NS(=O)(=O)c2ccc(NS(C)(=O)=O)cc2)n1
InChIInChI=1S/C12H14N4O4S2/c1-9-7-8-13-12(14-9)16-22(19,20)11-5-3-10(4-6-11)15-21(2,17)18/h3-8,15H,1-2H3,(H,13,14,16)
InChIKeyAELMOHCVVIXBFW-UHFFFAOYSA-N
MW342.40 g/mol
LogP0.96
Rot. Bonds5

About 4-(methanesulfonamido)-N-(4-methylpyrimidin-2-yl)benzenesulfonamide

4-(methanesulfonamido)-N-(4-methylpyrimidin-2-yl)benzenesulfonamide (PubChem CID 792707) has the molecular formula C12H14N4O4S2 and a molecular weight of 342.40 g/mol. Its IUPAC name is 4-(methanesulfonamido)-N-(4-methylpyrimidin-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(methanesulfonamido)-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
PubChem CID792707
Molecular FormulaC12H14N4O4S2
Molecular Weight342.40 g/mol
Exact Mass342.05
IUPAC Name4-(methanesulfonamido)-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
SMILESCc1ccnc(NS(=O)(=O)c2ccc(NS(C)(=O)=O)cc2)n1
InChIInChI=1S/C12H14N4O4S2/c1-9-7-8-13-12(14-9)16-22(19,20)11-5-3-10(4-6-11)15-21(2,17)18/h3-8,15H,1-2H3,(H,13,14,16)
InChIKeyAELMOHCVVIXBFW-UHFFFAOYSA-N
XLogP0.96
TPSA118.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(methanesulfonamido)-N-(4-methylpyrimidin-2-yl)benzenesulfonamide?
The IUPAC name of 4-(methanesulfonamido)-N-(4-methylpyrimidin-2-yl)benzenesulfonamide (CID 792707) is 4-(methanesulfonamido)-N-(4-methylpyrimidin-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-(methanesulfonamido)-N-(4-methylpyrimidin-2-yl)benzenesulfonamide?
The canonical SMILES for 4-(methanesulfonamido)-N-(4-methylpyrimidin-2-yl)benzenesulfonamide is Cc1ccnc(NS(=O)(=O)c2ccc(NS(C)(=O)=O)cc2)n1.
What is the InChIKey of 4-(methanesulfonamido)-N-(4-methylpyrimidin-2-yl)benzenesulfonamide?
The InChIKey is AELMOHCVVIXBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4S2/c1-9-7-8-13-12(14-9)16-22(19,20)11-5-3-10(4-6-11)15-21(2,17)18/h3-8,15H,1-2H3,(H,13,14,16).
What are the key properties of 4-(methanesulfonamido)-N-(4-methylpyrimidin-2-yl)benzenesulfonamide?
4-(methanesulfonamido)-N-(4-methylpyrimidin-2-yl)benzenesulfonamide has a molecular weight of 342.40 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methanesulfonamido)-N-(4-methylpyrimidin-2-yl)benzenesulfonamide is sourced from PubChem (CID 792707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).