[(2S)-1-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate

C21H30N2O5S — CID 124828655

IUPAC[(2S)-1-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate
SMILESC[C@H](OC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)C(=O)N[C@H](C)[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C21H30N2O5S/c1-13(19-12-15-5-6-17(19)11-15)22-20(24)14(2)28-21(25)16-7-9-18(10-8-16)29(26,27)23(3)4/h7-10,13-15,17,19H,5-6,11-12H2,1-4H3,(H,22,24)/t13-,14+,15+,17+,19-/m1/s1
InChIKeyUPVSXSVEHUTBTP-OKVDMCGNSA-N
MW422.55 g/mol
LogP2.42
Rot. Bonds7

About [(2S)-1-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate

[(2S)-1-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate (PubChem CID 124828655) has the molecular formula C21H30N2O5S and a molecular weight of 422.55 g/mol. Its IUPAC name is [(2S)-1-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate
PubChem CID124828655
Molecular FormulaC21H30N2O5S
Molecular Weight422.55 g/mol
Exact Mass422.19
IUPAC Name[(2S)-1-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate
SMILESC[C@H](OC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)C(=O)N[C@H](C)[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C21H30N2O5S/c1-13(19-12-15-5-6-17(19)11-15)22-20(24)14(2)28-21(25)16-7-9-18(10-8-16)29(26,27)23(3)4/h7-10,13-15,17,19H,5-6,11-12H2,1-4H3,(H,22,24)/t13-,14+,15+,17+,19-/m1/s1
InChIKeyUPVSXSVEHUTBTP-OKVDMCGNSA-N
XLogP2.42
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate with MolForge

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Related Compounds

[(2R)-1-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate
CID 98401762
[(2R)-1-[[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate
CID 98401760
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-[methoxy(methyl)sulfamoyl]benzamide
CID 51217175
[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-chloro-3-nitrobenzoate
CID 124828290
[1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl] 4-[(2,5-dichlorothiophen-3-yl)sulfonylamino]benzoate
CID 4835977
1-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide
CID 22108863
[1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 42900209
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-[methyl-(4-methylphenyl)sulfonylamino]benzamide
CID 46559786
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-chloro-3-(dimethylsulfamoyl)benzamide
CID 46561051
[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate
CID 11938444
[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-[cyclohexyl(methyl)sulfamoyl]benzoate
CID 8944484

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate?
The IUPAC name of [(2S)-1-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate (CID 124828655) is [(2S)-1-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [(2S)-1-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [(2S)-1-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate is C[C@H](OC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)C(=O)N[C@H](C)[C@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of [(2S)-1-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate?
The InChIKey is UPVSXSVEHUTBTP-OKVDMCGNSA-N. The full InChI is InChI=1S/C21H30N2O5S/c1-13(19-12-15-5-6-17(19)11-15)22-20(24)14(2)28-21(25)16-7-9-18(10-8-16)29(26,27)23(3)4/h7-10,13-15,17,19H,5-6,11-12H2,1-4H3,(H,22,24)/t13-,14+,15+,17+,19-/m1/s1.
What are the key properties of [(2S)-1-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate?
[(2S)-1-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate has a molecular weight of 422.55 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 124828655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).