[1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate

C19H25ClN2O5S — CID 42912813

IUPAC[1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
SMILESCC(OC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)NC(C)C1CC2CCC1C2
InChIInChI=1S/C19H25ClN2O5S/c1-10(15-8-12-3-4-13(15)7-12)22-18(23)11(2)27-19(24)14-5-6-16(20)17(9-14)28(21,25)26/h5-6,9-13,15H,3-4,7-8H2,1-2H3,(H,22,23)(H2,21,25,26)
InChIKeySMCSVMONGRDJLM-UHFFFAOYSA-N
MW428.94 g/mol
LogP2.47
Rot. Bonds6

About [1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate

[1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate (PubChem CID 42912813) has the molecular formula C19H25ClN2O5S and a molecular weight of 428.94 g/mol. Its IUPAC name is [1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate.

Molecular Properties

Compound Name[1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
PubChem CID42912813
Molecular FormulaC19H25ClN2O5S
Molecular Weight428.94 g/mol
Exact Mass428.12
IUPAC Name[1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
SMILESCC(OC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)NC(C)C1CC2CCC1C2
InChIInChI=1S/C19H25ClN2O5S/c1-10(15-8-12-3-4-13(15)7-12)22-18(23)11(2)27-19(24)14-5-6-16(20)17(9-14)28(21,25)26/h5-6,9-13,15H,3-4,7-8H2,1-2H3,(H,22,23)(H2,21,25,26)
InChIKeySMCSVMONGRDJLM-UHFFFAOYSA-N
XLogP2.47
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.94
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(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
[(2S)-1-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate
CID 124828655
[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-chloro-3-(dimethylsulfamoyl)benzamide
CID 46561051
[(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
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 2638592
propan-2-yl 4-chloro-3-sulfamoylbenzoate
CID 46638407
3-(azepan-1-ylsulfonyl)-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-chlorobenzamide
CID 4839302
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-chloro-3-(diethylsulfamoyl)benzamide
CID 129376494
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-chloro-3-[(4-chlorophenyl)sulfamoyl]benzamide
CID 4216853

Frequently Asked Questions

What is the IUPAC name of [1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate?
The IUPAC name of [1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate (CID 42912813) is [1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate.
What is the SMILES notation for [1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate?
The canonical SMILES for [1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate is CC(OC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)NC(C)C1CC2CCC1C2.
What is the InChIKey of [1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate?
The InChIKey is SMCSVMONGRDJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN2O5S/c1-10(15-8-12-3-4-13(15)7-12)22-18(23)11(2)27-19(24)14-5-6-16(20)17(9-14)28(21,25)26/h5-6,9-13,15H,3-4,7-8H2,1-2H3,(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] 4-chloro-3-sulfamoylbenzoate?
[1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate has a molecular weight of 428.94 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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] 4-chloro-3-sulfamoylbenzoate is sourced from PubChem (CID 42912813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).