methyl (1S,2S,4S)-1-benzamido-2-methoxy-4-methylsulfonyloxycyclohexane-1-carboxylate

C17H23NO7S — CID 101179981

IUPACmethyl (1S,2S,4S)-1-benzamido-2-methoxy-4-methylsulfonyloxycyclohexane-1-carboxylate
SMILESCOC(=O)[C@]1(NC(=O)c2ccccc2)CC[C@H](OS(C)(=O)=O)C[C@@H]1OC
InChIInChI=1S/C17H23NO7S/c1-23-14-11-13(25-26(3,21)22)9-10-17(14,16(20)24-2)18-15(19)12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3,(H,18,19)/t13-,14-,17-/m0/s1
InChIKeyQVHLSUCQMZJCTH-ZQIUZPCESA-N
MW385.44 g/mol
LogP0.87
Rot. Bonds6

About methyl (1S,2S,4S)-1-benzamido-2-methoxy-4-methylsulfonyloxycyclohexane-1-carboxylate

methyl (1S,2S,4S)-1-benzamido-2-methoxy-4-methylsulfonyloxycyclohexane-1-carboxylate (PubChem CID 101179981) has the molecular formula C17H23NO7S and a molecular weight of 385.44 g/mol. Its IUPAC name is methyl (1S,2S,4S)-1-benzamido-2-methoxy-4-methylsulfonyloxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,4S)-1-benzamido-2-methoxy-4-methylsulfonyloxycyclohexane-1-carboxylate
PubChem CID101179981
Molecular FormulaC17H23NO7S
Molecular Weight385.44 g/mol
Exact Mass385.12
IUPAC Namemethyl (1S,2S,4S)-1-benzamido-2-methoxy-4-methylsulfonyloxycyclohexane-1-carboxylate
SMILESCOC(=O)[C@]1(NC(=O)c2ccccc2)CC[C@H](OS(C)(=O)=O)C[C@@H]1OC
InChIInChI=1S/C17H23NO7S/c1-23-14-11-13(25-26(3,21)22)9-10-17(14,16(20)24-2)18-15(19)12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3,(H,18,19)/t13-,14-,17-/m0/s1
InChIKeyQVHLSUCQMZJCTH-ZQIUZPCESA-N
XLogP0.87
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (1R,2S,4S)-2-benzamido-3-oxobicyclo[2.2.1]heptane-2-carboxylate
CID 11077030
[(1R,3S)-4,4-difluoro-3-methoxycyclohexyl] benzoate
CID 168761875
cis-methyl (1R,2R)-1-benzamido-2-ethenylcyclopropane-1-carboxylate
CID 102145889
trans-methyl (1S,2R)-1-benzamido-2-(2-chlorophenyl)cyclopropane-1-carboxylate
CID 23260433
(1-benzoylpiperidin-4-yl) methanesulfonate
CID 15615416
N-(3-methoxy-2,2-dimethylcyclobutyl)benzamide
CID 113252924
[(1S,3R,4R,5R)-3,4-dihydroxy-1-methoxycarbonyl-5-methylsulfonyloxycyclohexyl] benzoate
CID 10691671
[(2S,3R,4R,5R)-5-benzamido-2-methoxy-3-methylsulfonyloxyoxan-4-yl] methanesulfonate
CID 98535617
(1-benzoyl-6-methylpiperidin-3-yl) methanesulfonate
CID 144697951
[(2R,3S,4S,5S)-4-benzamido-2-[(1R)-3,3-dimethylcyclopentyl]-5-ethoxyoxolan-3-yl] methanesulfonate
CID 92642213
[(4aS,8aS)-2-benzoyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl] methanesulfonate
CID 54099582
[2-(aminomethyl)-5-benzamido-4,6-dimethoxyoxan-3-yl] methanesulfonate
CID 3455692

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,4S)-1-benzamido-2-methoxy-4-methylsulfonyloxycyclohexane-1-carboxylate?
The IUPAC name of methyl (1S,2S,4S)-1-benzamido-2-methoxy-4-methylsulfonyloxycyclohexane-1-carboxylate (CID 101179981) is methyl (1S,2S,4S)-1-benzamido-2-methoxy-4-methylsulfonyloxycyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1S,2S,4S)-1-benzamido-2-methoxy-4-methylsulfonyloxycyclohexane-1-carboxylate?
The canonical SMILES for methyl (1S,2S,4S)-1-benzamido-2-methoxy-4-methylsulfonyloxycyclohexane-1-carboxylate is COC(=O)[C@]1(NC(=O)c2ccccc2)CC[C@H](OS(C)(=O)=O)C[C@@H]1OC.
What is the InChIKey of methyl (1S,2S,4S)-1-benzamido-2-methoxy-4-methylsulfonyloxycyclohexane-1-carboxylate?
The InChIKey is QVHLSUCQMZJCTH-ZQIUZPCESA-N. The full InChI is InChI=1S/C17H23NO7S/c1-23-14-11-13(25-26(3,21)22)9-10-17(14,16(20)24-2)18-15(19)12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3,(H,18,19)/t13-,14-,17-/m0/s1.
What are the key properties of methyl (1S,2S,4S)-1-benzamido-2-methoxy-4-methylsulfonyloxycyclohexane-1-carboxylate?
methyl (1S,2S,4S)-1-benzamido-2-methoxy-4-methylsulfonyloxycyclohexane-1-carboxylate has a molecular weight of 385.44 g/mol, XLogP of 0.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,4S)-1-benzamido-2-methoxy-4-methylsulfonyloxycyclohexane-1-carboxylate is sourced from PubChem (CID 101179981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).