N-[2,6-bis(methylsulfonyl)pyrimidin-4-yl]benzenesulfonamide

C12H13N3O6S3 — CID 69485477

IUPACN-[2,6-bis(methylsulfonyl)pyrimidin-4-yl]benzenesulfonamide
SMILESCS(=O)(=O)c1cc(NS(=O)(=O)c2ccccc2)nc(S(C)(=O)=O)n1
InChIInChI=1S/C12H13N3O6S3/c1-22(16,17)11-8-10(13-12(14-11)23(2,18)19)15-24(20,21)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,13,14,15)
InChIKeyHFRDCKPDRHGATR-UHFFFAOYSA-N
MW391.45 g/mol
LogP0.08
Rot. Bonds5

About N-[2,6-bis(methylsulfonyl)pyrimidin-4-yl]benzenesulfonamide

N-[2,6-bis(methylsulfonyl)pyrimidin-4-yl]benzenesulfonamide (PubChem CID 69485477) has the molecular formula C12H13N3O6S3 and a molecular weight of 391.45 g/mol. Its IUPAC name is N-[2,6-bis(methylsulfonyl)pyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2,6-bis(methylsulfonyl)pyrimidin-4-yl]benzenesulfonamide
PubChem CID69485477
Molecular FormulaC12H13N3O6S3
Molecular Weight391.45 g/mol
Exact Mass391.00
IUPAC NameN-[2,6-bis(methylsulfonyl)pyrimidin-4-yl]benzenesulfonamide
SMILESCS(=O)(=O)c1cc(NS(=O)(=O)c2ccccc2)nc(S(C)(=O)=O)n1
InChIInChI=1S/C12H13N3O6S3/c1-22(16,17)11-8-10(13-12(14-11)23(2,18)19)15-24(20,21)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,13,14,15)
InChIKeyHFRDCKPDRHGATR-UHFFFAOYSA-N
XLogP0.08
TPSA140.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2,6-bis(methylsulfonyl)pyrimidin-4-yl]benzenesulfonamide?
The IUPAC name of N-[2,6-bis(methylsulfonyl)pyrimidin-4-yl]benzenesulfonamide (CID 69485477) is N-[2,6-bis(methylsulfonyl)pyrimidin-4-yl]benzenesulfonamide.
What is the SMILES notation for N-[2,6-bis(methylsulfonyl)pyrimidin-4-yl]benzenesulfonamide?
The canonical SMILES for N-[2,6-bis(methylsulfonyl)pyrimidin-4-yl]benzenesulfonamide is CS(=O)(=O)c1cc(NS(=O)(=O)c2ccccc2)nc(S(C)(=O)=O)n1.
What is the InChIKey of N-[2,6-bis(methylsulfonyl)pyrimidin-4-yl]benzenesulfonamide?
The InChIKey is HFRDCKPDRHGATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O6S3/c1-22(16,17)11-8-10(13-12(14-11)23(2,18)19)15-24(20,21)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,13,14,15).
What are the key properties of N-[2,6-bis(methylsulfonyl)pyrimidin-4-yl]benzenesulfonamide?
N-[2,6-bis(methylsulfonyl)pyrimidin-4-yl]benzenesulfonamide has a molecular weight of 391.45 g/mol, XLogP of 0.08, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-bis(methylsulfonyl)pyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 69485477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).