methyl 2-[(5-chloro-1-methylimidazol-4-yl)sulfonylamino]-2-pyridin-3-ylacetate

C12H13ClN4O4S — CID 167836918

IUPACmethyl 2-[(5-chloro-1-methylimidazol-4-yl)sulfonylamino]-2-pyridin-3-ylacetate
SMILESCOC(=O)C(NS(=O)(=O)c1ncn(C)c1Cl)c1cccnc1
InChIInChI=1S/C12H13ClN4O4S/c1-17-7-15-11(10(17)13)22(19,20)16-9(12(18)21-2)8-4-3-5-14-6-8/h3-7,9,16H,1-2H3
InChIKeyBCGSAJUBQVVEJD-UHFFFAOYSA-N
MW344.78 g/mol
LogP0.66
Rot. Bonds5

About methyl 2-[(5-chloro-1-methylimidazol-4-yl)sulfonylamino]-2-pyridin-3-ylacetate

methyl 2-[(5-chloro-1-methylimidazol-4-yl)sulfonylamino]-2-pyridin-3-ylacetate (PubChem CID 167836918) has the molecular formula C12H13ClN4O4S and a molecular weight of 344.78 g/mol. Its IUPAC name is methyl 2-[(5-chloro-1-methylimidazol-4-yl)sulfonylamino]-2-pyridin-3-ylacetate.

Molecular Properties

Compound Namemethyl 2-[(5-chloro-1-methylimidazol-4-yl)sulfonylamino]-2-pyridin-3-ylacetate
PubChem CID167836918
Molecular FormulaC12H13ClN4O4S
Molecular Weight344.78 g/mol
Exact Mass344.03
IUPAC Namemethyl 2-[(5-chloro-1-methylimidazol-4-yl)sulfonylamino]-2-pyridin-3-ylacetate
SMILESCOC(=O)C(NS(=O)(=O)c1ncn(C)c1Cl)c1cccnc1
InChIInChI=1S/C12H13ClN4O4S/c1-17-7-15-11(10(17)13)22(19,20)16-9(12(18)21-2)8-4-3-5-14-6-8/h3-7,9,16H,1-2H3
InChIKeyBCGSAJUBQVVEJD-UHFFFAOYSA-N
XLogP0.66
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.78
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-chloro-1-methyl-N-[(1S)-1-pyridin-4-ylethyl]imidazole-4-sulfonamide
CID 35305898
5-chloro-1-methyl-N-[phenyl(pyridin-2-yl)methyl]imidazole-4-sulfonamide
CID 46595754
methyl 2-(cyclopropylamino)-2-pyridin-3-ylacetate
CID 60795276
methyl (2S)-2-[[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]-2-pyridin-3-ylacetate
CID 97260161
5-chloro-1-methyl-N-(3-methylpentan-2-yl)imidazole-4-sulfonamide
CID 61395268
N-[1-(4-bromophenyl)ethyl]-5-chloro-1-methylimidazole-4-sulfonamide
CID 47164706
methyl (2S)-2-hydroxy-2-pyridin-3-ylacetate;hydrochloride
CID 146049161
5-chloro-1-methyl-N-(3-propan-2-ylphenyl)imidazole-4-sulfonamide
CID 43415224
3-[(5-chloro-1-methylimidazol-4-yl)sulfonylamino]benzamide
CID 60747411
methyl 3-oxo-2-pyridin-3-ylbutanoate
CID 54382614
5-chloro-1-methyl-N-(4-phenoxyphenyl)imidazole-4-sulfonamide
CID 46594182
methyl 2-[(1-methylpyrazol-4-yl)sulfonylamino]-2-phenylacetate
CID 62116326

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-chloro-1-methylimidazol-4-yl)sulfonylamino]-2-pyridin-3-ylacetate?
The IUPAC name of methyl 2-[(5-chloro-1-methylimidazol-4-yl)sulfonylamino]-2-pyridin-3-ylacetate (CID 167836918) is methyl 2-[(5-chloro-1-methylimidazol-4-yl)sulfonylamino]-2-pyridin-3-ylacetate.
What is the SMILES notation for methyl 2-[(5-chloro-1-methylimidazol-4-yl)sulfonylamino]-2-pyridin-3-ylacetate?
The canonical SMILES for methyl 2-[(5-chloro-1-methylimidazol-4-yl)sulfonylamino]-2-pyridin-3-ylacetate is COC(=O)C(NS(=O)(=O)c1ncn(C)c1Cl)c1cccnc1.
What is the InChIKey of methyl 2-[(5-chloro-1-methylimidazol-4-yl)sulfonylamino]-2-pyridin-3-ylacetate?
The InChIKey is BCGSAJUBQVVEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O4S/c1-17-7-15-11(10(17)13)22(19,20)16-9(12(18)21-2)8-4-3-5-14-6-8/h3-7,9,16H,1-2H3.
What are the key properties of methyl 2-[(5-chloro-1-methylimidazol-4-yl)sulfonylamino]-2-pyridin-3-ylacetate?
methyl 2-[(5-chloro-1-methylimidazol-4-yl)sulfonylamino]-2-pyridin-3-ylacetate has a molecular weight of 344.78 g/mol, XLogP of 0.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-chloro-1-methylimidazol-4-yl)sulfonylamino]-2-pyridin-3-ylacetate is sourced from PubChem (CID 167836918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).