4-[[4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]carbamoyl]benzoic acid

C23H26N2O5S — CID 129376889

IUPAC4-[[4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]carbamoyl]benzoic acid
SMILESC[C@H](NS(=O)(=O)c1ccc(NC(=O)c2ccc(C(=O)O)cc2)cc1)[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C23H26N2O5S/c1-14(21-13-15-2-3-18(21)12-15)25-31(29,30)20-10-8-19(9-11-20)24-22(26)16-4-6-17(7-5-16)23(27)28/h4-11,14-15,18,21,25H,2-3,12-13H2,1H3,(H,24,26)(H,27,28)/t14-,15-,18-,21-/m0/s1
InChIKeyAUOHEGIZVMEXHB-YYJDGNJWSA-N
MW442.54 g/mol
LogP3.74
Rot. Bonds7

About 4-[[4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]carbamoyl]benzoic acid

4-[[4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]carbamoyl]benzoic acid (PubChem CID 129376889) has the molecular formula C23H26N2O5S and a molecular weight of 442.54 g/mol. Its IUPAC name is 4-[[4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]carbamoyl]benzoic acid
PubChem CID129376889
Molecular FormulaC23H26N2O5S
Molecular Weight442.54 g/mol
Exact Mass442.16
IUPAC Name4-[[4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]carbamoyl]benzoic acid
SMILESC[C@H](NS(=O)(=O)c1ccc(NC(=O)c2ccc(C(=O)O)cc2)cc1)[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C23H26N2O5S/c1-14(21-13-15-2-3-18(21)12-15)25-31(29,30)20-10-8-19(9-11-20)24-22(26)16-4-6-17(7-5-16)23(27)28/h4-11,14-15,18,21,25H,2-3,12-13H2,1H3,(H,24,26)(H,27,28)/t14-,15-,18-,21-/m0/s1
InChIKeyAUOHEGIZVMEXHB-YYJDGNJWSA-N
XLogP3.74
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]benzamide
CID 98606587
N-[4-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-4-methylbenzamide
CID 129376384
N-[4-[[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-4-propan-2-yloxybenzamide
CID 98402973
N-[4-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-3,5-dimethylbenzamide
CID 98402946
N-[4-[1-(2-bicyclo[2.2.1]heptanyl)ethylsulfamoyl]phenyl]-2-methylpropanamide
CID 42999766
N-[4-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-3,4-dimethoxybenzamide
CID 129376413
N-[4-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-3,4-dimethoxybenzamide
CID 129376416
3-acetamido-N-[4-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]benzamide
CID 98444087
N-[4-[1-(2-bicyclo[2.2.1]heptanyl)ethylsulfamoyl]phenyl]-2-methylsulfanylpropanamide
CID 43077721
cis-(1S,2R)-N-[4-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-2-methylcyclopropane-1-carboxamide
CID 124838412
N-[4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-3-ethoxy-4-methoxybenzamide
CID 129376370
N-[4-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-5-methylpyrazine-2-carboxamide
CID 98606904

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]carbamoyl]benzoic acid?
The IUPAC name of 4-[[4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]carbamoyl]benzoic acid (CID 129376889) is 4-[[4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 4-[[4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]carbamoyl]benzoic acid?
The canonical SMILES for 4-[[4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]carbamoyl]benzoic acid is C[C@H](NS(=O)(=O)c1ccc(NC(=O)c2ccc(C(=O)O)cc2)cc1)[C@@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of 4-[[4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]carbamoyl]benzoic acid?
The InChIKey is AUOHEGIZVMEXHB-YYJDGNJWSA-N. The full InChI is InChI=1S/C23H26N2O5S/c1-14(21-13-15-2-3-18(21)12-15)25-31(29,30)20-10-8-19(9-11-20)24-22(26)16-4-6-17(7-5-16)23(27)28/h4-11,14-15,18,21,25H,2-3,12-13H2,1H3,(H,24,26)(H,27,28)/t14-,15-,18-,21-/m0/s1.
What are the key properties of 4-[[4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]carbamoyl]benzoic acid?
4-[[4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]carbamoyl]benzoic acid has a molecular weight of 442.54 g/mol, XLogP of 3.74, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 129376889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).