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

C22H32N2O3S — CID 43009008

IUPAC3-(azepan-1-ylsulfonyl)-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]benzamide
SMILESCC(NC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)C1CC2CCC1C2
InChIInChI=1S/C22H32N2O3S/c1-16(21-14-17-9-10-18(21)13-17)23-22(25)19-7-6-8-20(15-19)28(26,27)24-11-4-2-3-5-12-24/h6-8,15-18,21H,2-5,9-14H2,1H3,(H,23,25)
InChIKeyWRPAMOGPZQUYPE-UHFFFAOYSA-N
MW404.58 g/mol
LogP3.81
Rot. Bonds5

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

3-(azepan-1-ylsulfonyl)-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]benzamide (PubChem CID 43009008) has the molecular formula C22H32N2O3S and a molecular weight of 404.58 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]benzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]benzamide
PubChem CID43009008
Molecular FormulaC22H32N2O3S
Molecular Weight404.58 g/mol
Exact Mass404.21
IUPAC Name3-(azepan-1-ylsulfonyl)-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]benzamide
SMILESCC(NC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)C1CC2CCC1C2
InChIInChI=1S/C22H32N2O3S/c1-16(21-14-17-9-10-18(21)13-17)23-22(25)19-7-6-8-20(15-19)28(26,27)24-11-4-2-3-5-12-24/h6-8,15-18,21H,2-5,9-14H2,1H3,(H,23,25)
InChIKeyWRPAMOGPZQUYPE-UHFFFAOYSA-N
XLogP3.81
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.58
LogP ≤ 53.81
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-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide
CID 124720169
3-(4-benzylpiperazin-1-yl)sulfonyl-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]benzamide
CID 4566777
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide
CID 129376535
3-(4-benzylpiperazin-1-yl)sulfonyl-N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]benzamide
CID 129376512
N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 98399060
N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 99848693
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 98301719
1-(3-acetylphenyl)sulfonyl-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]piperidine-4-carboxamide
CID 46561024
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-chloro-5-piperidin-1-ylsulfonylbenzamide
CID 43009311
3-(azepan-1-ylsulfonyl)-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-chlorobenzamide
CID 4839302
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2,3-dihydroindol-1-ylsulfonyl)benzamide
CID 98286297

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]benzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]benzamide (CID 43009008) is 3-(azepan-1-ylsulfonyl)-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]benzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]benzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]benzamide is CC(NC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)C1CC2CCC1C2.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]benzamide?
The InChIKey is WRPAMOGPZQUYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O3S/c1-16(21-14-17-9-10-18(21)13-17)23-22(25)19-7-6-8-20(15-19)28(26,27)24-11-4-2-3-5-12-24/h6-8,15-18,21H,2-5,9-14H2,1H3,(H,23,25).
What are the key properties of 3-(azepan-1-ylsulfonyl)-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]benzamide?
3-(azepan-1-ylsulfonyl)-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]benzamide has a molecular weight of 404.58 g/mol, XLogP of 3.81, 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]benzamide is sourced from PubChem (CID 43009008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).