2-chloro-N-(4-methoxy-6-methylpyrimidin-2-yl)benzenesulfonamide

C12H12ClN3O3S — CID 742822

IUPAC2-chloro-N-(4-methoxy-6-methylpyrimidin-2-yl)benzenesulfonamide
SMILESCOc1cc(C)nc(NS(=O)(=O)c2ccccc2Cl)n1
InChIInChI=1S/C12H12ClN3O3S/c1-8-7-11(19-2)15-12(14-8)16-20(17,18)10-6-4-3-5-9(10)13/h3-7H,1-2H3,(H,14,15,16)
InChIKeyCXFFWPVMHWZQIZ-UHFFFAOYSA-N
MW313.77 g/mol
LogP2.25
Rot. Bonds4

About 2-chloro-N-(4-methoxy-6-methylpyrimidin-2-yl)benzenesulfonamide

2-chloro-N-(4-methoxy-6-methylpyrimidin-2-yl)benzenesulfonamide (PubChem CID 742822) has the molecular formula C12H12ClN3O3S and a molecular weight of 313.77 g/mol. Its IUPAC name is 2-chloro-N-(4-methoxy-6-methylpyrimidin-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-(4-methoxy-6-methylpyrimidin-2-yl)benzenesulfonamide
PubChem CID742822
Molecular FormulaC12H12ClN3O3S
Molecular Weight313.77 g/mol
Exact Mass313.03
IUPAC Name2-chloro-N-(4-methoxy-6-methylpyrimidin-2-yl)benzenesulfonamide
SMILESCOc1cc(C)nc(NS(=O)(=O)c2ccccc2Cl)n1
InChIInChI=1S/C12H12ClN3O3S/c1-8-7-11(19-2)15-12(14-8)16-20(17,18)10-6-4-3-5-9(10)13/h3-7H,1-2H3,(H,14,15,16)
InChIKeyCXFFWPVMHWZQIZ-UHFFFAOYSA-N
XLogP2.25
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.77
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4-methoxy-6-methylpyrimidin-2-yl)benzenesulfonamide?
The IUPAC name of 2-chloro-N-(4-methoxy-6-methylpyrimidin-2-yl)benzenesulfonamide (CID 742822) is 2-chloro-N-(4-methoxy-6-methylpyrimidin-2-yl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-(4-methoxy-6-methylpyrimidin-2-yl)benzenesulfonamide?
The canonical SMILES for 2-chloro-N-(4-methoxy-6-methylpyrimidin-2-yl)benzenesulfonamide is COc1cc(C)nc(NS(=O)(=O)c2ccccc2Cl)n1.
What is the InChIKey of 2-chloro-N-(4-methoxy-6-methylpyrimidin-2-yl)benzenesulfonamide?
The InChIKey is CXFFWPVMHWZQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O3S/c1-8-7-11(19-2)15-12(14-8)16-20(17,18)10-6-4-3-5-9(10)13/h3-7H,1-2H3,(H,14,15,16).
What are the key properties of 2-chloro-N-(4-methoxy-6-methylpyrimidin-2-yl)benzenesulfonamide?
2-chloro-N-(4-methoxy-6-methylpyrimidin-2-yl)benzenesulfonamide has a molecular weight of 313.77 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4-methoxy-6-methylpyrimidin-2-yl)benzenesulfonamide is sourced from PubChem (CID 742822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).