methyl 3-methylsulfonyloxy-5-(1-phenylethylcarbamoyl)benzoate

C18H19NO6S — CID 91468652

IUPACmethyl 3-methylsulfonyloxy-5-(1-phenylethylcarbamoyl)benzoate
SMILESCOC(=O)c1cc(OS(C)(=O)=O)cc(C(=O)NC(C)c2ccccc2)c1
InChIInChI=1S/C18H19NO6S/c1-12(13-7-5-4-6-8-13)19-17(20)14-9-15(18(21)24-2)11-16(10-14)25-26(3,22)23/h4-12H,1-3H3,(H,19,20)
InChIKeyYETQVVUZAFEHGM-UHFFFAOYSA-N
MW377.42 g/mol
LogP2.30
Rot. Bonds6

About methyl 3-methylsulfonyloxy-5-(1-phenylethylcarbamoyl)benzoate

methyl 3-methylsulfonyloxy-5-(1-phenylethylcarbamoyl)benzoate (PubChem CID 91468652) has the molecular formula C18H19NO6S and a molecular weight of 377.42 g/mol. Its IUPAC name is methyl 3-methylsulfonyloxy-5-(1-phenylethylcarbamoyl)benzoate.

Molecular Properties

Compound Namemethyl 3-methylsulfonyloxy-5-(1-phenylethylcarbamoyl)benzoate
PubChem CID91468652
Molecular FormulaC18H19NO6S
Molecular Weight377.42 g/mol
Exact Mass377.09
IUPAC Namemethyl 3-methylsulfonyloxy-5-(1-phenylethylcarbamoyl)benzoate
SMILESCOC(=O)c1cc(OS(C)(=O)=O)cc(C(=O)NC(C)c2ccccc2)c1
InChIInChI=1S/C18H19NO6S/c1-12(13-7-5-4-6-8-13)19-17(20)14-9-15(18(21)24-2)11-16(10-14)25-26(3,22)23/h4-12H,1-3H3,(H,19,20)
InChIKeyYETQVVUZAFEHGM-UHFFFAOYSA-N
XLogP2.30
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(methylcarbamoylamino)-5-[[(1R)-1-phenylethyl]carbamoyl]benzoate
CID 59298009
methyl 3-(2-cyanophenyl)-5-[[(1R)-1-phenylethyl]carbamoyl]benzoate
CID 59297720
[3-[[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]phenyl] methanesulfonate
CID 87536328
methyl 2,6-difluoro-4-[[(1R)-1-phenylethyl]carbamoyl]benzoate
CID 151768789
methyl 2,6-dichloro-4-[[(1R)-1-phenylethyl]carbamoyl]benzoate
CID 166506945
5-(1-phenylethylcarbamoyl)benzene-1,3-dicarboxylic acid;sulfanylidenephosphane
CID 159120234
3,5-dimethoxy-N-[(1R)-1-(4-phenylphenyl)ethyl]benzamide
CID 7948871
3,5-dimethoxy-4-methyl-N-[(1S)-1-phenylethyl]benzamide
CID 2557457
methyl 3-[1-[3-(methanesulfonamido)phenyl]ethylcarbamoyl]-5-nitrobenzoate
CID 55711483
3,5-dichloro-4-methoxy-N-[(1R)-1-phenylethyl]benzamide
CID 9033034
dimethyl 5-(2-benzamido-2-phenylacetyl)oxybenzene-1,3-dicarboxylate
CID 55456118
methyl 3-[[[(2R,3S)-2-hydroxy-3-[[3-[methyl(methylsulfonyl)amino]-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]-4-phenylbutyl]amino]methyl]-5-methoxybenzoate
CID 59569987

Frequently Asked Questions

What is the IUPAC name of methyl 3-methylsulfonyloxy-5-(1-phenylethylcarbamoyl)benzoate?
The IUPAC name of methyl 3-methylsulfonyloxy-5-(1-phenylethylcarbamoyl)benzoate (CID 91468652) is methyl 3-methylsulfonyloxy-5-(1-phenylethylcarbamoyl)benzoate.
What is the SMILES notation for methyl 3-methylsulfonyloxy-5-(1-phenylethylcarbamoyl)benzoate?
The canonical SMILES for methyl 3-methylsulfonyloxy-5-(1-phenylethylcarbamoyl)benzoate is COC(=O)c1cc(OS(C)(=O)=O)cc(C(=O)NC(C)c2ccccc2)c1.
What is the InChIKey of methyl 3-methylsulfonyloxy-5-(1-phenylethylcarbamoyl)benzoate?
The InChIKey is YETQVVUZAFEHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO6S/c1-12(13-7-5-4-6-8-13)19-17(20)14-9-15(18(21)24-2)11-16(10-14)25-26(3,22)23/h4-12H,1-3H3,(H,19,20).
What are the key properties of methyl 3-methylsulfonyloxy-5-(1-phenylethylcarbamoyl)benzoate?
methyl 3-methylsulfonyloxy-5-(1-phenylethylcarbamoyl)benzoate has a molecular weight of 377.42 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methylsulfonyloxy-5-(1-phenylethylcarbamoyl)benzoate is sourced from PubChem (CID 91468652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).