methyl 2-[[methyl-[(1R,2R)-2-methylsulfonylcyclohexyl]amino]methyl]benzoate

C17H25NO4S — CID 124776937

IUPACmethyl 2-[[methyl-[(1R,2R)-2-methylsulfonylcyclohexyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccccc1CN(C)[C@@H]1CCCC[C@H]1S(C)(=O)=O
InChIInChI=1S/C17H25NO4S/c1-18(15-10-6-7-11-16(15)23(3,20)21)12-13-8-4-5-9-14(13)17(19)22-2/h4-5,8-9,15-16H,6-7,10-12H2,1-3H3/t15-,16-/m1/s1
InChIKeyDDFRWWVDPWOLIZ-HZPDHXFCSA-N
MW339.46 g/mol
LogP2.26
Rot. Bonds5

About methyl 2-[[methyl-[(1R,2R)-2-methylsulfonylcyclohexyl]amino]methyl]benzoate

methyl 2-[[methyl-[(1R,2R)-2-methylsulfonylcyclohexyl]amino]methyl]benzoate (PubChem CID 124776937) has the molecular formula C17H25NO4S and a molecular weight of 339.46 g/mol. Its IUPAC name is methyl 2-[[methyl-[(1R,2R)-2-methylsulfonylcyclohexyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[methyl-[(1R,2R)-2-methylsulfonylcyclohexyl]amino]methyl]benzoate
PubChem CID124776937
Molecular FormulaC17H25NO4S
Molecular Weight339.46 g/mol
Exact Mass339.15
IUPAC Namemethyl 2-[[methyl-[(1R,2R)-2-methylsulfonylcyclohexyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccccc1CN(C)[C@@H]1CCCC[C@H]1S(C)(=O)=O
InChIInChI=1S/C17H25NO4S/c1-18(15-10-6-7-11-16(15)23(3,20)21)12-13-8-4-5-9-14(13)17(19)22-2/h4-5,8-9,15-16H,6-7,10-12H2,1-3H3/t15-,16-/m1/s1
InChIKeyDDFRWWVDPWOLIZ-HZPDHXFCSA-N
XLogP2.26
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[methyl-[(1R,2R)-2-methylsulfonylcyclohexyl]amino]methyl]benzoate with MolForge

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Related Compounds

methyl 2-[[(2-hydroxycyclohexyl)-methylamino]methyl]benzoate
CID 102632732
methyl 2-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzoate
CID 82968974
methyl 2-[[cyclopropylmethyl(methyl)amino]methyl]benzoate
CID 82969568
2-methyl-2-[2-[[methyl-[(1R,2R)-2-methylsulfonylcyclopentyl]amino]methyl]phenyl]propanenitrile
CID 129427128
trans-(1S,2S)-N-methyl-2-methylsulfonyl-N-(quinolin-8-ylmethyl)cyclohexan-1-amine
CID 96567800
methyl 2-[[methyl(thiolan-3-yl)amino]methyl]benzoate
CID 82969785
methyl 2-[[cyclopropyl(2-hydroxyethyl)amino]methyl]benzoate
CID 82969182
methyl 2-[2-[[methyl-(2-methylcyclohexyl)amino]methyl]phenyl]acetate
CID 115462776
methyl 2-[[cyclobutyl(3-hydroxypropyl)amino]methyl]benzoate
CID 102848899
3-(2-aminophenyl)-N-methyl-N-(2-methylsulfonylcyclohexyl)propanamide;hydrochloride
CID 120611307
methyl 2-[[ethyl(oxolan-2-ylmethyl)amino]methyl]benzoate
CID 82969495
methyl 2-[[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]methyl]benzoate
CID 122157832

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[methyl-[(1R,2R)-2-methylsulfonylcyclohexyl]amino]methyl]benzoate?
The IUPAC name of methyl 2-[[methyl-[(1R,2R)-2-methylsulfonylcyclohexyl]amino]methyl]benzoate (CID 124776937) is methyl 2-[[methyl-[(1R,2R)-2-methylsulfonylcyclohexyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 2-[[methyl-[(1R,2R)-2-methylsulfonylcyclohexyl]amino]methyl]benzoate?
The canonical SMILES for methyl 2-[[methyl-[(1R,2R)-2-methylsulfonylcyclohexyl]amino]methyl]benzoate is COC(=O)c1ccccc1CN(C)[C@@H]1CCCC[C@H]1S(C)(=O)=O.
What is the InChIKey of methyl 2-[[methyl-[(1R,2R)-2-methylsulfonylcyclohexyl]amino]methyl]benzoate?
The InChIKey is DDFRWWVDPWOLIZ-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H25NO4S/c1-18(15-10-6-7-11-16(15)23(3,20)21)12-13-8-4-5-9-14(13)17(19)22-2/h4-5,8-9,15-16H,6-7,10-12H2,1-3H3/t15-,16-/m1/s1.
What are the key properties of methyl 2-[[methyl-[(1R,2R)-2-methylsulfonylcyclohexyl]amino]methyl]benzoate?
methyl 2-[[methyl-[(1R,2R)-2-methylsulfonylcyclohexyl]amino]methyl]benzoate has a molecular weight of 339.46 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[methyl-[(1R,2R)-2-methylsulfonylcyclohexyl]amino]methyl]benzoate is sourced from PubChem (CID 124776937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).