methyl 2-[(5-chloro-4-methoxy-6-methylpyrimidin-2-yl)-(4-methylphenyl)sulfonylamino]acetate

C16H18ClN3O5S — CID 658043

IUPACmethyl 2-[(5-chloro-4-methoxy-6-methylpyrimidin-2-yl)-(4-methylphenyl)sulfonylamino]acetate
SMILESCOC(=O)CN(c1nc(C)c(Cl)c(OC)n1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H18ClN3O5S/c1-10-5-7-12(8-6-10)26(22,23)20(9-13(21)24-3)16-18-11(2)14(17)15(19-16)25-4/h5-8H,9H2,1-4H3
InChIKeyPVDLLHXJBLVROH-UHFFFAOYSA-N
MW399.86 g/mol
LogP2.12
Rot. Bonds6

About methyl 2-[(5-chloro-4-methoxy-6-methylpyrimidin-2-yl)-(4-methylphenyl)sulfonylamino]acetate

methyl 2-[(5-chloro-4-methoxy-6-methylpyrimidin-2-yl)-(4-methylphenyl)sulfonylamino]acetate (PubChem CID 658043) has the molecular formula C16H18ClN3O5S and a molecular weight of 399.86 g/mol. Its IUPAC name is methyl 2-[(5-chloro-4-methoxy-6-methylpyrimidin-2-yl)-(4-methylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(5-chloro-4-methoxy-6-methylpyrimidin-2-yl)-(4-methylphenyl)sulfonylamino]acetate
PubChem CID658043
Molecular FormulaC16H18ClN3O5S
Molecular Weight399.86 g/mol
Exact Mass399.07
IUPAC Namemethyl 2-[(5-chloro-4-methoxy-6-methylpyrimidin-2-yl)-(4-methylphenyl)sulfonylamino]acetate
SMILESCOC(=O)CN(c1nc(C)c(Cl)c(OC)n1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H18ClN3O5S/c1-10-5-7-12(8-6-10)26(22,23)20(9-13(21)24-3)16-18-11(2)14(17)15(19-16)25-4/h5-8H,9H2,1-4H3
InChIKeyPVDLLHXJBLVROH-UHFFFAOYSA-N
XLogP2.12
TPSA98.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.86
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(5-chloro-4-methoxy-6-methylpyrimidin-2-yl)-(4-methylphenyl)sulfonylamino]acetate with MolForge

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Related Compounds

N-(5-chloro-4-methoxy-6-methylpyrimidin-2-yl)-4-methylbenzenesulfonamide
CID 658027
2-[(5-Chloro-4-methoxy-6-methyl-2-pyrimidinyl)(phenylsulfonyl)amino]acetamide
CID 4121354
Methyl 2-[benzenesulfonyl-(5-bromo-4-methoxy-6-methylpyrimidin-2-yl)amino]acetate
CID 3128119
N-Allyl-N-(4-methoxy-6-methyl-pyrimidin-2-yl)-4-methyl-benzenesulfonamide
CID 767952
[(4-Methoxy-6-methyl-pyrimidin-2-yl)-(toluene-4-sulfonyl)-amino]-acetic acid methyl ester
CID 646183
methyl 2-(N-(4-methoxy-6-methylpyrimidin-2-yl)phenylsulfonamido)acetate
CID 657955
N-(5-chloro-4-methoxy-6-methylpyrimidin-2-yl)-N,4-dimethylbenzenesulfonamide
CID 658146
methyl 2-(N-(5-bromo-4-methoxy-6-methylpyrimidin-2-yl)-4-methylphenylsulfonamido)acetate
CID 658393
N-(4-methoxy-6-methylpyrimidin-2-yl)-4-methyl-N-propylbenzenesulfonamide
CID 694966
N-ethyl-N-(4-methoxy-6-methylpyrimidin-2-yl)-4-methylbenzenesulfonamide
CID 742827
N-(5-chloro-4-methoxy-6-methylpyrimidin-2-yl)-4-methyl-N-(prop-2-en-1-yl)benzenesulfonamide
CID 1118001
N-(5-chloro-4-methoxy-6-methylpyrimidin-2-yl)-4-methyl-N-propylbenzenesulfonamide
CID 6737916

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-chloro-4-methoxy-6-methylpyrimidin-2-yl)-(4-methylphenyl)sulfonylamino]acetate?
The IUPAC name of methyl 2-[(5-chloro-4-methoxy-6-methylpyrimidin-2-yl)-(4-methylphenyl)sulfonylamino]acetate (CID 658043) is methyl 2-[(5-chloro-4-methoxy-6-methylpyrimidin-2-yl)-(4-methylphenyl)sulfonylamino]acetate.
What is the SMILES notation for methyl 2-[(5-chloro-4-methoxy-6-methylpyrimidin-2-yl)-(4-methylphenyl)sulfonylamino]acetate?
The canonical SMILES for methyl 2-[(5-chloro-4-methoxy-6-methylpyrimidin-2-yl)-(4-methylphenyl)sulfonylamino]acetate is COC(=O)CN(c1nc(C)c(Cl)c(OC)n1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-[(5-chloro-4-methoxy-6-methylpyrimidin-2-yl)-(4-methylphenyl)sulfonylamino]acetate?
The InChIKey is PVDLLHXJBLVROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O5S/c1-10-5-7-12(8-6-10)26(22,23)20(9-13(21)24-3)16-18-11(2)14(17)15(19-16)25-4/h5-8H,9H2,1-4H3.
What are the key properties of methyl 2-[(5-chloro-4-methoxy-6-methylpyrimidin-2-yl)-(4-methylphenyl)sulfonylamino]acetate?
methyl 2-[(5-chloro-4-methoxy-6-methylpyrimidin-2-yl)-(4-methylphenyl)sulfonylamino]acetate has a molecular weight of 399.86 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-chloro-4-methoxy-6-methylpyrimidin-2-yl)-(4-methylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 658043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).