2-methyl-4-[methyl(pyrimidin-2-yl)amino]-5-methylsulfonylbenzoyl chloride

C14H14ClN3O3S — CID 18930205

IUPAC2-methyl-4-[methyl(pyrimidin-2-yl)amino]-5-methylsulfonylbenzoyl chloride
SMILESCc1cc(N(C)c2ncccn2)c(S(C)(=O)=O)cc1C(=O)Cl
InChIInChI=1S/C14H14ClN3O3S/c1-9-7-11(18(2)14-16-5-4-6-17-14)12(22(3,20)21)8-10(9)13(15)19/h4-8H,1-3H3
InChIKeyNLODPPXXJZUSTQ-UHFFFAOYSA-N
MW339.80 g/mol
LogP2.34
Rot. Bonds4

About 2-methyl-4-[methyl(pyrimidin-2-yl)amino]-5-methylsulfonylbenzoyl chloride

2-methyl-4-[methyl(pyrimidin-2-yl)amino]-5-methylsulfonylbenzoyl chloride (PubChem CID 18930205) has the molecular formula C14H14ClN3O3S and a molecular weight of 339.80 g/mol. Its IUPAC name is 2-methyl-4-[methyl(pyrimidin-2-yl)amino]-5-methylsulfonylbenzoyl chloride.

Molecular Properties

Compound Name2-methyl-4-[methyl(pyrimidin-2-yl)amino]-5-methylsulfonylbenzoyl chloride
PubChem CID18930205
Molecular FormulaC14H14ClN3O3S
Molecular Weight339.80 g/mol
Exact Mass339.04
IUPAC Name2-methyl-4-[methyl(pyrimidin-2-yl)amino]-5-methylsulfonylbenzoyl chloride
SMILESCc1cc(N(C)c2ncccn2)c(S(C)(=O)=O)cc1C(=O)Cl
InChIInChI=1S/C14H14ClN3O3S/c1-9-7-11(18(2)14-16-5-4-6-17-14)12(22(3,20)21)8-10(9)13(15)19/h4-8H,1-3H3
InChIKeyNLODPPXXJZUSTQ-UHFFFAOYSA-N
XLogP2.34
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.80
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[methyl(pyrimidin-2-yl)amino]-5-methylsulfonylbenzoyl chloride?
The IUPAC name of 2-methyl-4-[methyl(pyrimidin-2-yl)amino]-5-methylsulfonylbenzoyl chloride (CID 18930205) is 2-methyl-4-[methyl(pyrimidin-2-yl)amino]-5-methylsulfonylbenzoyl chloride.
What is the SMILES notation for 2-methyl-4-[methyl(pyrimidin-2-yl)amino]-5-methylsulfonylbenzoyl chloride?
The canonical SMILES for 2-methyl-4-[methyl(pyrimidin-2-yl)amino]-5-methylsulfonylbenzoyl chloride is Cc1cc(N(C)c2ncccn2)c(S(C)(=O)=O)cc1C(=O)Cl.
What is the InChIKey of 2-methyl-4-[methyl(pyrimidin-2-yl)amino]-5-methylsulfonylbenzoyl chloride?
The InChIKey is NLODPPXXJZUSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O3S/c1-9-7-11(18(2)14-16-5-4-6-17-14)12(22(3,20)21)8-10(9)13(15)19/h4-8H,1-3H3.
What are the key properties of 2-methyl-4-[methyl(pyrimidin-2-yl)amino]-5-methylsulfonylbenzoyl chloride?
2-methyl-4-[methyl(pyrimidin-2-yl)amino]-5-methylsulfonylbenzoyl chloride has a molecular weight of 339.80 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[methyl(pyrimidin-2-yl)amino]-5-methylsulfonylbenzoyl chloride is sourced from PubChem (CID 18930205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).