[1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl] 4-[(2,5-dichlorothiophen-3-yl)sulfonylamino]benzoate

C23H26Cl2N2O5S2 — CID 4835977

IUPAC[1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl] 4-[(2,5-dichlorothiophen-3-yl)sulfonylamino]benzoate
SMILESCC(OC(=O)c1ccc(NS(=O)(=O)c2cc(Cl)sc2Cl)cc1)C(=O)NC(C)C1CC2CCC1C2
InChIInChI=1S/C23H26Cl2N2O5S2/c1-12(18-10-14-3-4-16(18)9-14)26-22(28)13(2)32-23(29)15-5-7-17(8-6-15)27-34(30,31)19-11-20(24)33-21(19)25/h5-8,11-14,16,18,27H,3-4,9-10H2,1-2H3,(H,26,28)
InChIKeyIUYJPDPGNNWYMM-UHFFFAOYSA-N
MW545.51 g/mol
LogP5.34
Rot. Bonds8

About [1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl] 4-[(2,5-dichlorothiophen-3-yl)sulfonylamino]benzoate

[1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl] 4-[(2,5-dichlorothiophen-3-yl)sulfonylamino]benzoate (PubChem CID 4835977) has the molecular formula C23H26Cl2N2O5S2 and a molecular weight of 545.51 g/mol. Its IUPAC name is [1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl] 4-[(2,5-dichlorothiophen-3-yl)sulfonylamino]benzoate.

Molecular Properties

Compound Name[1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl] 4-[(2,5-dichlorothiophen-3-yl)sulfonylamino]benzoate
PubChem CID4835977
Molecular FormulaC23H26Cl2N2O5S2
Molecular Weight545.51 g/mol
Exact Mass544.07
IUPAC Name[1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl] 4-[(2,5-dichlorothiophen-3-yl)sulfonylamino]benzoate
SMILESCC(OC(=O)c1ccc(NS(=O)(=O)c2cc(Cl)sc2Cl)cc1)C(=O)NC(C)C1CC2CCC1C2
InChIInChI=1S/C23H26Cl2N2O5S2/c1-12(18-10-14-3-4-16(18)9-14)26-22(28)13(2)32-23(29)15-5-7-17(8-6-15)27-34(30,31)19-11-20(24)33-21(19)25/h5-8,11-14,16,18,27H,3-4,9-10H2,1-2H3,(H,26,28)
InChIKeyIUYJPDPGNNWYMM-UHFFFAOYSA-N
XLogP5.34
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.51
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl] 4-[(2,5-dichlorothiophen-3-yl)sulfonylamino]benzoate with MolForge

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Launch Full Analysis

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
[(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
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-chloro-3-[(4-chlorophenyl)sulfamoyl]benzamide
CID 4216853
[(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-[(4-fluorophenyl)sulfamoyl]benzamide
CID 43009015
N-[4-[(2,5-dichlorothiophen-3-yl)sulfonylamino]phenyl]-2-methylpropanamide
CID 29099572
[1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 42900209
(2R)-N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2,4-dichlorophenoxy)propanamide
CID 98193770
N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-chlorobenzamide
CID 98202188
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-chlorobenzamide
CID 6979705

Frequently Asked Questions

What is the IUPAC name of [1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl] 4-[(2,5-dichlorothiophen-3-yl)sulfonylamino]benzoate?
The IUPAC name of [1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl] 4-[(2,5-dichlorothiophen-3-yl)sulfonylamino]benzoate (CID 4835977) is [1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl] 4-[(2,5-dichlorothiophen-3-yl)sulfonylamino]benzoate.
What is the SMILES notation for [1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl] 4-[(2,5-dichlorothiophen-3-yl)sulfonylamino]benzoate?
The canonical SMILES for [1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl] 4-[(2,5-dichlorothiophen-3-yl)sulfonylamino]benzoate is CC(OC(=O)c1ccc(NS(=O)(=O)c2cc(Cl)sc2Cl)cc1)C(=O)NC(C)C1CC2CCC1C2.
What is the InChIKey of [1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl] 4-[(2,5-dichlorothiophen-3-yl)sulfonylamino]benzoate?
The InChIKey is IUYJPDPGNNWYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N2O5S2/c1-12(18-10-14-3-4-16(18)9-14)26-22(28)13(2)32-23(29)15-5-7-17(8-6-15)27-34(30,31)19-11-20(24)33-21(19)25/h5-8,11-14,16,18,27H,3-4,9-10H2,1-2H3,(H,26,28).
What are the key properties of [1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl] 4-[(2,5-dichlorothiophen-3-yl)sulfonylamino]benzoate?
[1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl] 4-[(2,5-dichlorothiophen-3-yl)sulfonylamino]benzoate has a molecular weight of 545.51 g/mol, XLogP of 5.34, 8 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] 4-[(2,5-dichlorothiophen-3-yl)sulfonylamino]benzoate is sourced from PubChem (CID 4835977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).