[1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate

C20H28N2O6S — CID 42900209

IUPAC[1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
SMILESCOc1ccc(S(N)(=O)=O)cc1C(=O)OC(C)C(=O)NC(C)C1CC2CCC1C2
InChIInChI=1S/C20H28N2O6S/c1-11(16-9-13-4-5-14(16)8-13)22-19(23)12(2)28-20(24)17-10-15(29(21,25)26)6-7-18(17)27-3/h6-7,10-14,16H,4-5,8-9H2,1-3H3,(H,22,23)(H2,21,25,26)
InChIKeyIUNLEJOSVUNTOL-UHFFFAOYSA-N
MW424.52 g/mol
LogP1.83
Rot. Bonds7

About [1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate

[1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate (PubChem CID 42900209) has the molecular formula C20H28N2O6S and a molecular weight of 424.52 g/mol. Its IUPAC name is [1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
PubChem CID42900209
Molecular FormulaC20H28N2O6S
Molecular Weight424.52 g/mol
Exact Mass424.17
IUPAC Name[1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
SMILESCOc1ccc(S(N)(=O)=O)cc1C(=O)OC(C)C(=O)NC(C)C1CC2CCC1C2
InChIInChI=1S/C20H28N2O6S/c1-11(16-9-13-4-5-14(16)8-13)22-19(23)12(2)28-20(24)17-10-15(29(21,25)26)6-7-18(17)27-3/h6-7,10-14,16H,4-5,8-9H2,1-3H3,(H,22,23)(H2,21,25,26)
InChIKeyIUNLEJOSVUNTOL-UHFFFAOYSA-N
XLogP1.83
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 42912813
[(2S)-1-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate
CID 124828655
5-(azepan-1-ylsulfonyl)-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methoxybenzamide
CID 3999693
5-(azepan-1-ylsulfonyl)-N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methoxybenzamide
CID 129376531
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 16518323
[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 16518322
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 8985614
N-(1-cyclobutylethyl)-2-methoxy-5-sulfamoylbenzamide
CID 115769101
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-hydroxy-4-methoxybenzamide
CID 79589931
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 7467980
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 7467961
[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 8985601

Frequently Asked Questions

What is the IUPAC name of [1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate?
The IUPAC name of [1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate (CID 42900209) is [1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate.
What is the SMILES notation for [1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate?
The canonical SMILES for [1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate is COc1ccc(S(N)(=O)=O)cc1C(=O)OC(C)C(=O)NC(C)C1CC2CCC1C2.
What is the InChIKey of [1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate?
The InChIKey is IUNLEJOSVUNTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O6S/c1-11(16-9-13-4-5-14(16)8-13)22-19(23)12(2)28-20(24)17-10-15(29(21,25)26)6-7-18(17)27-3/h6-7,10-14,16H,4-5,8-9H2,1-3H3,(H,22,23)(H2,21,25,26).
What are the key properties of [1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate?
[1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate has a molecular weight of 424.52 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate is sourced from PubChem (CID 42900209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).