methyl 2-[[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]benzoate

C18H23NO5S — CID 18532238

IUPACmethyl 2-[[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]benzoate
SMILESCOC(=O)c1ccccc1NS(=O)(=O)C[C@@]12CC[C@H](CC1=O)C2(C)C
InChIInChI=1S/C18H23NO5S/c1-17(2)12-8-9-18(17,15(20)10-12)11-25(22,23)19-14-7-5-4-6-13(14)16(21)24-3/h4-7,12,19H,8-11H2,1-3H3/t12-,18+/m1/s1
InChIKeyPICBLCYLIJSIDP-XIKOKIGWSA-N
MW365.45 g/mol
LogP2.61
Rot. Bonds5

About methyl 2-[[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]benzoate

methyl 2-[[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]benzoate (PubChem CID 18532238) has the molecular formula C18H23NO5S and a molecular weight of 365.45 g/mol. Its IUPAC name is methyl 2-[[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]benzoate
PubChem CID18532238
Molecular FormulaC18H23NO5S
Molecular Weight365.45 g/mol
Exact Mass365.13
IUPAC Namemethyl 2-[[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]benzoate
SMILESCOC(=O)c1ccccc1NS(=O)(=O)C[C@@]12CC[C@H](CC1=O)C2(C)C
InChIInChI=1S/C18H23NO5S/c1-17(2)12-8-9-18(17,15(20)10-12)11-25(22,23)19-14-7-5-4-6-13(14)16(21)24-3/h4-7,12,19H,8-11H2,1-3H3/t12-,18+/m1/s1
InChIKeyPICBLCYLIJSIDP-XIKOKIGWSA-N
XLogP2.61
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

dimethyl (1S,4aS,10aR)-7-(methanesulfonamido)-1,4a-dimethyl-2,3,4,10a-tetrahydrophenanthrene-1,6-dicarboxylate
CID 44362047
Methyl 2-[(methylsulfonyl)amino]benzoate
CID 669032
Methyl 2-[(2-ethoxycarbonylcyclohex-2-en-1-yl)sulfonylamino]benzoate
CID 11603075
(1,3,3-Trimethyl-2-bicyclo[2.2.1]heptanyl) 2-aminobenzoate
CID 346130
methyl 4-[(E)-1-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-2-propylhex-2-enyl]benzoate
CID 5771841
Bornyl anthranilate
CID 22750768
Methyl 2-[(4-tert-butylphenyl)sulfonylamino]benzoate
CID 776553
Ethyl 2-{[(4-fluorobenzyl)sulfonyl]amino}benzoate
CID 17741127
Methyl 2-{[(2-fluorobenzyl)sulfonyl]amino}benzoate
CID 17741229
Methyl 2-[(benzylsulfonyl)amino]benzoate
CID 798756
Ethyl 2-[(ethylsulfonyl)amino]benzoate
CID 896755
2-(2-Cyclopentylethylsulfonylamino)-4-phenylbenzoic acid
CID 146600824

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]benzoate?
The IUPAC name of methyl 2-[[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]benzoate (CID 18532238) is methyl 2-[[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]benzoate.
What is the SMILES notation for methyl 2-[[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]benzoate?
The canonical SMILES for methyl 2-[[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]benzoate is COC(=O)c1ccccc1NS(=O)(=O)C[C@@]12CC[C@H](CC1=O)C2(C)C.
What is the InChIKey of methyl 2-[[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]benzoate?
The InChIKey is PICBLCYLIJSIDP-XIKOKIGWSA-N. The full InChI is InChI=1S/C18H23NO5S/c1-17(2)12-8-9-18(17,15(20)10-12)11-25(22,23)19-14-7-5-4-6-13(14)16(21)24-3/h4-7,12,19H,8-11H2,1-3H3/t12-,18+/m1/s1.
What are the key properties of methyl 2-[[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]benzoate?
methyl 2-[[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]benzoate has a molecular weight of 365.45 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]benzoate is sourced from PubChem (CID 18532238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).