3-(azepan-1-ylsulfonyl)-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-chlorobenzamide

C22H31ClN2O3S — CID 4839302

IUPAC3-(azepan-1-ylsulfonyl)-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-chlorobenzamide
SMILESCC(NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)C1CC2CCC1C2
InChIInChI=1S/C22H31ClN2O3S/c1-15(19-13-16-6-7-17(19)12-16)24-22(26)18-8-9-20(23)21(14-18)29(27,28)25-10-4-2-3-5-11-25/h8-9,14-17,19H,2-7,10-13H2,1H3,(H,24,26)
InChIKeyORMFTUFVGSORCP-UHFFFAOYSA-N
MW439.02 g/mol
LogP4.46
Rot. Bonds5

About 3-(azepan-1-ylsulfonyl)-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-chlorobenzamide

3-(azepan-1-ylsulfonyl)-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-chlorobenzamide (PubChem CID 4839302) has the molecular formula C22H31ClN2O3S and a molecular weight of 439.02 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-chlorobenzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-chlorobenzamide
PubChem CID4839302
Molecular FormulaC22H31ClN2O3S
Molecular Weight439.02 g/mol
Exact Mass438.17
IUPAC Name3-(azepan-1-ylsulfonyl)-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-chlorobenzamide
SMILESCC(NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)C1CC2CCC1C2
InChIInChI=1S/C22H31ClN2O3S/c1-15(19-13-16-6-7-17(19)12-16)24-22(26)18-8-9-20(23)21(14-18)29(27,28)25-10-4-2-3-5-11-25/h8-9,14-17,19H,2-7,10-13H2,1H3,(H,24,26)
InChIKeyORMFTUFVGSORCP-UHFFFAOYSA-N
XLogP4.46
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.02
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(azepan-1-ylsulfonyl)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]benzamide
CID 98287722
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-chloro-3-(dimethylsulfamoyl)benzamide
CID 46561051
3-(azepan-1-ylsulfonyl)-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]benzamide
CID 43009008
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-chloro-5-piperidin-1-ylsulfonylbenzamide
CID 43009311
4-chloro-3-piperidin-1-ylsulfonyl-N-propan-2-ylbenzamide
CID 4806697
N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-chloro-3-piperidin-1-ylsulfonylbenzamide
CID 21174681
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
N-[1-(1-adamantyl)ethyl]-4-chloro-3-piperidin-1-ylsulfonylbenzamide
CID 4545371
4-chloro-N-[(2S)-3-methylbutan-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 8923234
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 3-(azepan-1-ylsulfonyl)-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-chlorobenzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-chlorobenzamide (CID 4839302) is 3-(azepan-1-ylsulfonyl)-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-chlorobenzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-chlorobenzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-chlorobenzamide is CC(NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)C1CC2CCC1C2.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-chlorobenzamide?
The InChIKey is ORMFTUFVGSORCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN2O3S/c1-15(19-13-16-6-7-17(19)12-16)24-22(26)18-8-9-20(23)21(14-18)29(27,28)25-10-4-2-3-5-11-25/h8-9,14-17,19H,2-7,10-13H2,1H3,(H,24,26).
What are the key properties of 3-(azepan-1-ylsulfonyl)-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-chlorobenzamide?
3-(azepan-1-ylsulfonyl)-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-chlorobenzamide has a molecular weight of 439.02 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-chlorobenzamide is sourced from PubChem (CID 4839302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).