methyl 2-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfonyl-1H-imidazole-5-carboxylate

C14H21N3O5S — CID 100740848

IUPACmethyl 2-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfonyl-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1cnc(S(=O)(=O)CC(=O)N[C@H]2CCCC[C@@H]2C)[nH]1
InChIInChI=1S/C14H21N3O5S/c1-9-5-3-4-6-10(9)16-12(18)8-23(20,21)14-15-7-11(17-14)13(19)22-2/h7,9-10H,3-6,8H2,1-2H3,(H,15,17)(H,16,18)/t9-,10-/m0/s1
InChIKeyMLBRNXVEBBBOHI-UWVGGRQHSA-N
MW343.41 g/mol
LogP0.66
Rot. Bonds5

About methyl 2-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfonyl-1H-imidazole-5-carboxylate

methyl 2-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfonyl-1H-imidazole-5-carboxylate (PubChem CID 100740848) has the molecular formula C14H21N3O5S and a molecular weight of 343.41 g/mol. Its IUPAC name is methyl 2-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfonyl-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfonyl-1H-imidazole-5-carboxylate
PubChem CID100740848
Molecular FormulaC14H21N3O5S
Molecular Weight343.41 g/mol
Exact Mass343.12
IUPAC Namemethyl 2-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfonyl-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1cnc(S(=O)(=O)CC(=O)N[C@H]2CCCC[C@@H]2C)[nH]1
InChIInChI=1S/C14H21N3O5S/c1-9-5-3-4-6-10(9)16-12(18)8-23(20,21)14-15-7-11(17-14)13(19)22-2/h7,9-10H,3-6,8H2,1-2H3,(H,15,17)(H,16,18)/t9-,10-/m0/s1
InChIKeyMLBRNXVEBBBOHI-UWVGGRQHSA-N
XLogP0.66
TPSA118.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfonyl-1H-imidazole-5-carboxylate with MolForge

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Related Compounds

N-[(1S,2R)-2-methylcyclohexyl]-2-pyridin-2-ylsulfonylacetamide
CID 94027180
2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfonyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 94178566
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 2693229
methyl 2-cycloheptyl-1H-imidazole-5-carboxylate
CID 65399999
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 7351701
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 6-methoxypyridine-3-carboxylate
CID 47013899
4-O-methyl 2-O-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7557788
4-O-methyl 2-O-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7557790
methyl 2-[methyl-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]amino]acetate
CID 60660214
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2589662
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2433504
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7724731

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfonyl-1H-imidazole-5-carboxylate?
The IUPAC name of methyl 2-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfonyl-1H-imidazole-5-carboxylate (CID 100740848) is methyl 2-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfonyl-1H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfonyl-1H-imidazole-5-carboxylate?
The canonical SMILES for methyl 2-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfonyl-1H-imidazole-5-carboxylate is COC(=O)c1cnc(S(=O)(=O)CC(=O)N[C@H]2CCCC[C@@H]2C)[nH]1.
What is the InChIKey of methyl 2-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfonyl-1H-imidazole-5-carboxylate?
The InChIKey is MLBRNXVEBBBOHI-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H21N3O5S/c1-9-5-3-4-6-10(9)16-12(18)8-23(20,21)14-15-7-11(17-14)13(19)22-2/h7,9-10H,3-6,8H2,1-2H3,(H,15,17)(H,16,18)/t9-,10-/m0/s1.
What are the key properties of methyl 2-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfonyl-1H-imidazole-5-carboxylate?
methyl 2-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfonyl-1H-imidazole-5-carboxylate has a molecular weight of 343.41 g/mol, XLogP of 0.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfonyl-1H-imidazole-5-carboxylate is sourced from PubChem (CID 100740848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).