2-chloro-5-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide

C14H14ClN3O3S2 — CID 59052998

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

About 2-chloro-5-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide

2-chloro-5-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide (PubChem CID 59052998) has the molecular formula C14H14ClN3O3S2 and a molecular weight of 371.87 g/mol. Its IUPAC name is 2-chloro-5-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-5-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide
PubChem CID59052998
Molecular FormulaC14H14ClN3O3S2
Molecular Weight371.87 g/mol
Exact Mass371.02
IUPAC Name2-chloro-5-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide
SMILESCc1cc(C)nc(SCC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)n1
InChIInChI=1S/C14H14ClN3O3S2/c1-8-5-9(2)18-14(17-8)22-7-12(19)10-3-4-11(15)13(6-10)23(16,20)21/h3-6H,7H2,1-2H3,(H2,16,20,21)
InChIKeyGMUOUKSISIODEJ-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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Related Compounds

2-Chloro-4-[(Pyrimidin-2-Ylsulfanyl)acetyl]benzenesulfonamide
CID 71768355
2-Chloro-5-{[(5-Ethylpyrimidin-2-Yl)sulfanyl]acetyl}benzenesulfonamide
CID 56932121
4-{[(4,6-Dimethylpyrimidin-2-Yl)sulfanyl]acetyl}benzenesulfonamide
CID 56932122
2-Chloro-4-{[(4,6-Dimethylpyrimidin-2-Yl)sulfanyl]acetyl}benzenesulfonamide
CID 71768354
2-Chloro-5-[2-(5-propylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide
CID 59052999
5-[2-(5-Butylpyrimidin-2-yl)sulfanylacetyl]-2-chlorobenzenesulfonamide
CID 59053000
2-Chloro-5-(2-pyrimidin-2-ylsulfanylacetyl)benzenesulfonamide
CID 59053001
2-Chloro-4-[2-(5-ethylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide
CID 72696725
3-[2-(4,6-Dimethylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide
CID 72696859
1-(4-Chlorophenyl)-2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]ethan-1-one
CID 670659
2-(4-Chloro-6-methyl-pyrimidin-2-ylsulfanyl)-1-phenyl-ethanone
CID 866082
(2E)-3-(4,6-dimethylpyrimidin-2-ylthio)-1-(4-chlorophenyl)prop-2-en-1-one
CID 5713208

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide?
The IUPAC name of 2-chloro-5-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide (CID 59052998) is 2-chloro-5-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-5-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-5-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide is Cc1cc(C)nc(SCC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)n1.
What is the InChIKey of 2-chloro-5-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide?
The InChIKey is GMUOUKSISIODEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O3S2/c1-8-5-9(2)18-14(17-8)22-7-12(19)10-3-4-11(15)13(6-10)23(16,20)21/h3-6H,7H2,1-2H3,(H2,16,20,21).
What are the key properties of 2-chloro-5-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide?
2-chloro-5-[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-5-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]benzenesulfonamide is sourced from PubChem (CID 59052998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).