methyl (1S,2S,3S,4S)-3-[(2-methoxyphenyl)sulfonylamino]bicyclo[2.2.1]heptane-2-carboxylate

C16H21NO5S — CID 98177791

IUPACmethyl (1S,2S,3S,4S)-3-[(2-methoxyphenyl)sulfonylamino]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1NS(=O)(=O)c1ccccc1OC
InChIInChI=1S/C16H21NO5S/c1-21-12-5-3-4-6-13(12)23(19,20)17-15-11-8-7-10(9-11)14(15)16(18)22-2/h3-6,10-11,14-15,17H,7-9H2,1-2H3/t10-,11-,14-,15-/m0/s1
InChIKeyLGDQIPFNYNIGLO-GVARAGBVSA-N
MW339.41 g/mol
LogP1.56
Rot. Bonds5

About methyl (1S,2S,3S,4S)-3-[(2-methoxyphenyl)sulfonylamino]bicyclo[2.2.1]heptane-2-carboxylate

methyl (1S,2S,3S,4S)-3-[(2-methoxyphenyl)sulfonylamino]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 98177791) has the molecular formula C16H21NO5S and a molecular weight of 339.41 g/mol. Its IUPAC name is methyl (1S,2S,3S,4S)-3-[(2-methoxyphenyl)sulfonylamino]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,3S,4S)-3-[(2-methoxyphenyl)sulfonylamino]bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID98177791
Molecular FormulaC16H21NO5S
Molecular Weight339.41 g/mol
Exact Mass339.11
IUPAC Namemethyl (1S,2S,3S,4S)-3-[(2-methoxyphenyl)sulfonylamino]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1NS(=O)(=O)c1ccccc1OC
InChIInChI=1S/C16H21NO5S/c1-21-12-5-3-4-6-13(12)23(19,20)17-15-11-8-7-10(9-11)14(15)16(18)22-2/h3-6,10-11,14-15,17H,7-9H2,1-2H3/t10-,11-,14-,15-/m0/s1
InChIKeyLGDQIPFNYNIGLO-GVARAGBVSA-N
XLogP1.56
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (1S,2S,3S,4S)-3-[(2-methoxyphenyl)sulfonylamino]bicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

2-methoxy-N-piperidin-4-ylbenzenesulfonamide
CID 43603348
methyl (1S,2S,3R,4S)-3-(9H-fluoren-9-ylamino)bicyclo[2.2.1]heptane-2-carboxylate
CID 132962053
N'-(2-methoxyphenyl)sulfonylbenzohydrazide
CID 51170282
methyl 3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]heptane-2-carboxylate
CID 54337610
N-cyclopropyl-4-[[(2-methoxyphenyl)sulfonylamino]methyl]benzamide
CID 9165579
(1S,2S,3S,4R)-3-[(2-methoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 40636116
methyl (1R,2S,3S,4S)-3-triphenylstannylbicyclo[2.2.1]heptane-2-carboxylate
CID 10815341
methyl 2-[(2-methoxyphenyl)sulfonylamino]propanoate
CID 60639230
(1R,2R,4R,5R)-N-(2-methoxyphenyl)tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 98052094
(1R,2S,4R,5R)-N-(2-methoxyphenyl)tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 98052092
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methoxybenzenesulfonamide
CID 4833444
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methoxybenzenesulfonamide
CID 98607130

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,3S,4S)-3-[(2-methoxyphenyl)sulfonylamino]bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of methyl (1S,2S,3S,4S)-3-[(2-methoxyphenyl)sulfonylamino]bicyclo[2.2.1]heptane-2-carboxylate (CID 98177791) is methyl (1S,2S,3S,4S)-3-[(2-methoxyphenyl)sulfonylamino]bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for methyl (1S,2S,3S,4S)-3-[(2-methoxyphenyl)sulfonylamino]bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for methyl (1S,2S,3S,4S)-3-[(2-methoxyphenyl)sulfonylamino]bicyclo[2.2.1]heptane-2-carboxylate is COC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1NS(=O)(=O)c1ccccc1OC.
What is the InChIKey of methyl (1S,2S,3S,4S)-3-[(2-methoxyphenyl)sulfonylamino]bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is LGDQIPFNYNIGLO-GVARAGBVSA-N. The full InChI is InChI=1S/C16H21NO5S/c1-21-12-5-3-4-6-13(12)23(19,20)17-15-11-8-7-10(9-11)14(15)16(18)22-2/h3-6,10-11,14-15,17H,7-9H2,1-2H3/t10-,11-,14-,15-/m0/s1.
What are the key properties of methyl (1S,2S,3S,4S)-3-[(2-methoxyphenyl)sulfonylamino]bicyclo[2.2.1]heptane-2-carboxylate?
methyl (1S,2S,3S,4S)-3-[(2-methoxyphenyl)sulfonylamino]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 339.41 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,3S,4S)-3-[(2-methoxyphenyl)sulfonylamino]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 98177791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).