[2-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-chloro-5-[(4-methoxyphenyl)-methylsulfamoyl]benzoate

C26H31ClN2O6S — CID 98409715

IUPAC[2-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-chloro-5-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
SMILESCOc1ccc(N(C)S(=O)(=O)c2ccc(Cl)c(C(=O)OCC(=O)N[C@H](C)[C@H]3C[C@@H]4CC[C@@H]3C4)c2)cc1
InChIInChI=1S/C26H31ClN2O6S/c1-16(22-13-17-4-5-18(22)12-17)28-25(30)15-35-26(31)23-14-21(10-11-24(23)27)36(32,33)29(2)19-6-8-20(34-3)9-7-19/h6-11,14,16-18,22H,4-5,12-13,15H2,1-3H3,(H,28,30)/t16-,17-,18-,22-/m1/s1
InChIKeyDSQIKGCSDPUFSM-OZQHCQBDSA-N
MW535.06 g/mol
LogP4.27
Rot. Bonds9

About [2-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-chloro-5-[(4-methoxyphenyl)-methylsulfamoyl]benzoate

[2-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-chloro-5-[(4-methoxyphenyl)-methylsulfamoyl]benzoate (PubChem CID 98409715) has the molecular formula C26H31ClN2O6S and a molecular weight of 535.06 g/mol. Its IUPAC name is [2-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-chloro-5-[(4-methoxyphenyl)-methylsulfamoyl]benzoate.

Molecular Properties

Compound Name[2-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-chloro-5-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
PubChem CID98409715
Molecular FormulaC26H31ClN2O6S
Molecular Weight535.06 g/mol
Exact Mass534.16
IUPAC Name[2-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-chloro-5-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
SMILESCOc1ccc(N(C)S(=O)(=O)c2ccc(Cl)c(C(=O)OCC(=O)N[C@H](C)[C@H]3C[C@@H]4CC[C@@H]3C4)c2)cc1
InChIInChI=1S/C26H31ClN2O6S/c1-16(22-13-17-4-5-18(22)12-17)28-25(30)15-35-26(31)23-14-21(10-11-24(23)27)36(32,33)29(2)19-6-8-20(34-3)9-7-19/h6-11,14,16-18,22H,4-5,12-13,15H2,1-3H3,(H,28,30)/t16-,17-,18-,22-/m1/s1
InChIKeyDSQIKGCSDPUFSM-OZQHCQBDSA-N
XLogP4.27
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.06
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-chloro-5-[(4-methoxyphenyl)-methylsulfamoyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 98285393
2-chloro-N-(1-cyclopropylethyl)-5-[(4-methoxyphenyl)-methylsulfamoyl]benzamide
CID 17473386
[2-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 7041081
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate
CID 2696088
[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] 2,6-dichlorobenzoate
CID 4199382
[2-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 98266301
[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] 3-[ethyl(phenyl)sulfamoyl]benzoate
CID 16530673
[2-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate
CID 98590980
[2-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate
CID 98411545
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-[methyl-(4-methylphenyl)sulfonylamino]benzamide
CID 46559786
[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] 2-fluorobenzoate
CID 4287753
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(4-chlorophenyl)sulfonyl-methylamino]acetamide
CID 124719199

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-chloro-5-[(4-methoxyphenyl)-methylsulfamoyl]benzoate?
The IUPAC name of [2-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-chloro-5-[(4-methoxyphenyl)-methylsulfamoyl]benzoate (CID 98409715) is [2-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-chloro-5-[(4-methoxyphenyl)-methylsulfamoyl]benzoate.
What is the SMILES notation for [2-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-chloro-5-[(4-methoxyphenyl)-methylsulfamoyl]benzoate?
The canonical SMILES for [2-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-chloro-5-[(4-methoxyphenyl)-methylsulfamoyl]benzoate is COc1ccc(N(C)S(=O)(=O)c2ccc(Cl)c(C(=O)OCC(=O)N[C@H](C)[C@H]3C[C@@H]4CC[C@@H]3C4)c2)cc1.
What is the InChIKey of [2-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-chloro-5-[(4-methoxyphenyl)-methylsulfamoyl]benzoate?
The InChIKey is DSQIKGCSDPUFSM-OZQHCQBDSA-N. The full InChI is InChI=1S/C26H31ClN2O6S/c1-16(22-13-17-4-5-18(22)12-17)28-25(30)15-35-26(31)23-14-21(10-11-24(23)27)36(32,33)29(2)19-6-8-20(34-3)9-7-19/h6-11,14,16-18,22H,4-5,12-13,15H2,1-3H3,(H,28,30)/t16-,17-,18-,22-/m1/s1.
What are the key properties of [2-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-chloro-5-[(4-methoxyphenyl)-methylsulfamoyl]benzoate?
[2-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-chloro-5-[(4-methoxyphenyl)-methylsulfamoyl]benzoate has a molecular weight of 535.06 g/mol, XLogP of 4.27, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-chloro-5-[(4-methoxyphenyl)-methylsulfamoyl]benzoate is sourced from PubChem (CID 98409715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).