N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-methoxyphenyl)-methylsulfamoyl]-2-methylbenzamide

C25H32N2O4S — CID 124815303

IUPACN-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-methoxyphenyl)-methylsulfamoyl]-2-methylbenzamide
SMILESCOc1ccccc1N(C)S(=O)(=O)c1ccc(C)c(C(=O)N[C@H](C)[C@H]2C[C@H]3CC[C@H]2C3)c1
InChIInChI=1S/C25H32N2O4S/c1-16-9-12-20(32(29,30)27(3)23-7-5-6-8-24(23)31-4)15-21(16)25(28)26-17(2)22-14-18-10-11-19(22)13-18/h5-9,12,15,17-19,22H,10-11,13-14H2,1-4H3,(H,26,28)/t17-,18+,19+,22-/m1/s1
InChIKeyJUMTXTZRKUGVDT-MDPIYQRISA-N
MW456.61 g/mol
LogP4.38
Rot. Bonds7

About N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-methoxyphenyl)-methylsulfamoyl]-2-methylbenzamide

N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-methoxyphenyl)-methylsulfamoyl]-2-methylbenzamide (PubChem CID 124815303) has the molecular formula C25H32N2O4S and a molecular weight of 456.61 g/mol. Its IUPAC name is N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-methoxyphenyl)-methylsulfamoyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-methoxyphenyl)-methylsulfamoyl]-2-methylbenzamide
PubChem CID124815303
Molecular FormulaC25H32N2O4S
Molecular Weight456.61 g/mol
Exact Mass456.21
IUPAC NameN-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-methoxyphenyl)-methylsulfamoyl]-2-methylbenzamide
SMILESCOc1ccccc1N(C)S(=O)(=O)c1ccc(C)c(C(=O)N[C@H](C)[C@H]2C[C@H]3CC[C@H]2C3)c1
InChIInChI=1S/C25H32N2O4S/c1-16-9-12-20(32(29,30)27(3)23-7-5-6-8-24(23)31-4)15-21(16)25(28)26-17(2)22-14-18-10-11-19(22)13-18/h5-9,12,15,17-19,22H,10-11,13-14H2,1-4H3,(H,26,28)/t17-,18+,19+,22-/m1/s1
InChIKeyJUMTXTZRKUGVDT-MDPIYQRISA-N
XLogP4.38
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.61
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-1-aminopropan-2-yl]-5-[(2-methoxyphenyl)-methylsulfamoyl]-2-methylbenzamide;hydrochloride
CID 120507374
N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-5-[(2-methoxyphenyl)-methylsulfamoyl]-2-methylbenzamide
CID 41157051
5-[(2-methoxyphenyl)-methylsulfamoyl]-2-methyl-N-[(1R)-1-pyridin-2-ylethyl]benzamide
CID 41083114
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[methyl(methylsulfonyl)amino]benzamide
CID 129376930
5-amino-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methylbenzamide;hydrochloride
CID 120616369
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methyl-5-morpholin-4-ylsulfonylbenzamide
CID 129376517
N-[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methyl-5-morpholin-4-ylsulfonylbenzamide
CID 2453465
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methyl-5-morpholin-4-ylsulfonylbenzamide
CID 4837472
N-[2-(2-methoxyphenoxy)ethyl]-5-[(2-methoxyphenyl)-methylsulfamoyl]-2-methylbenzamide
CID 38452304
5-(azepan-1-ylsulfonyl)-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methoxybenzamide
CID 3999693
5-(azepan-1-ylsulfonyl)-N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methoxybenzamide
CID 129376531
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-methoxy-N-thiophen-2-ylsulfonylanilino)acetamide
CID 124740588

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-methoxyphenyl)-methylsulfamoyl]-2-methylbenzamide?
The IUPAC name of N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-methoxyphenyl)-methylsulfamoyl]-2-methylbenzamide (CID 124815303) is N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-methoxyphenyl)-methylsulfamoyl]-2-methylbenzamide.
What is the SMILES notation for N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-methoxyphenyl)-methylsulfamoyl]-2-methylbenzamide?
The canonical SMILES for N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-methoxyphenyl)-methylsulfamoyl]-2-methylbenzamide is COc1ccccc1N(C)S(=O)(=O)c1ccc(C)c(C(=O)N[C@H](C)[C@H]2C[C@H]3CC[C@H]2C3)c1.
What is the InChIKey of N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-methoxyphenyl)-methylsulfamoyl]-2-methylbenzamide?
The InChIKey is JUMTXTZRKUGVDT-MDPIYQRISA-N. The full InChI is InChI=1S/C25H32N2O4S/c1-16-9-12-20(32(29,30)27(3)23-7-5-6-8-24(23)31-4)15-21(16)25(28)26-17(2)22-14-18-10-11-19(22)13-18/h5-9,12,15,17-19,22H,10-11,13-14H2,1-4H3,(H,26,28)/t17-,18+,19+,22-/m1/s1.
What are the key properties of N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-methoxyphenyl)-methylsulfamoyl]-2-methylbenzamide?
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-methoxyphenyl)-methylsulfamoyl]-2-methylbenzamide has a molecular weight of 456.61 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-methoxyphenyl)-methylsulfamoyl]-2-methylbenzamide is sourced from PubChem (CID 124815303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).