2-chloro-4-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide

C14H14ClN3O3S2 — CID 71768354

IUPAC2-chloro-4-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide
SMILESCc1cc(C)nc(SCC(=O)c2ccc(S(N)(=O)=O)c(Cl)c2)n1
InChIInChI=1S/C14H14ClN3O3S2/c1-8-5-9(2)18-14(17-8)22-7-12(19)10-3-4-13(11(15)6-10)23(16,20)21/h3-6H,7H2,1-2H3,(H2,16,20,21)
InChIKeyXWPREILQIYDJMT-UHFFFAOYSA-N
MW371.87 g/mol
LogP2.37
Rot. Bonds5

About 2-chloro-4-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide

2-chloro-4-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide (PubChem CID 71768354) has the molecular formula C14H14ClN3O3S2 and a molecular weight of 371.87 g/mol. Its IUPAC name is 2-chloro-4-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-4-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide
PubChem CID71768354
Molecular FormulaC14H14ClN3O3S2
Molecular Weight371.87 g/mol
Exact Mass371.02
IUPAC Name2-chloro-4-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide
SMILESCc1cc(C)nc(SCC(=O)c2ccc(S(N)(=O)=O)c(Cl)c2)n1
InChIInChI=1S/C14H14ClN3O3S2/c1-8-5-9(2)18-14(17-8)22-7-12(19)10-3-4-13(11(15)6-10)23(16,20)21/h3-6H,7H2,1-2H3,(H2,16,20,21)
InChIKeyXWPREILQIYDJMT-UHFFFAOYSA-N
XLogP2.37
TPSA103.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.87
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide?
The IUPAC name of 2-chloro-4-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide (CID 71768354) is 2-chloro-4-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-4-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-4-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide is Cc1cc(C)nc(SCC(=O)c2ccc(S(N)(=O)=O)c(Cl)c2)n1.
What is the InChIKey of 2-chloro-4-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide?
The InChIKey is XWPREILQIYDJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O3S2/c1-8-5-9(2)18-14(17-8)22-7-12(19)10-3-4-13(11(15)6-10)23(16,20)21/h3-6H,7H2,1-2H3,(H2,16,20,21).
What are the key properties of 2-chloro-4-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide?
2-chloro-4-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide has a molecular weight of 371.87 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide is sourced from PubChem (CID 71768354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).