N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-chloro-5-piperidin-1-ylsulfonylbenzamide

C21H29ClN2O3S — CID 43009311

IUPACN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-chloro-5-piperidin-1-ylsulfonylbenzamide
SMILESCC(NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)C1CC2CCC1C2
InChIInChI=1S/C21H29ClN2O3S/c1-14(18-12-15-5-6-16(18)11-15)23-21(25)19-13-17(7-8-20(19)22)28(26,27)24-9-3-2-4-10-24/h7-8,13-16,18H,2-6,9-12H2,1H3,(H,23,25)
InChIKeyCRDUMOZNZWREHA-UHFFFAOYSA-N
MW424.99 g/mol
LogP4.07
Rot. Bonds5

About N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-chloro-5-piperidin-1-ylsulfonylbenzamide

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-chloro-5-piperidin-1-ylsulfonylbenzamide (PubChem CID 43009311) has the molecular formula C21H29ClN2O3S and a molecular weight of 424.99 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-chloro-5-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-chloro-5-piperidin-1-ylsulfonylbenzamide
PubChem CID43009311
Molecular FormulaC21H29ClN2O3S
Molecular Weight424.99 g/mol
Exact Mass424.16
IUPAC NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-chloro-5-piperidin-1-ylsulfonylbenzamide
SMILESCC(NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)C1CC2CCC1C2
InChIInChI=1S/C21H29ClN2O3S/c1-14(18-12-15-5-6-16(18)11-15)23-21(25)19-13-17(7-8-20(19)22)28(26,27)24-9-3-2-4-10-24/h7-8,13-16,18H,2-6,9-12H2,1H3,(H,23,25)
InChIKeyCRDUMOZNZWREHA-UHFFFAOYSA-N
XLogP4.07
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.99
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
4-(azepan-1-ylsulfonyl)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]benzamide
CID 98287722
3-(azepan-1-ylsulfonyl)-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]benzamide
CID 43009008
3-(azepan-1-ylsulfonyl)-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-chlorobenzamide
CID 4839302
N-[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methyl-5-morpholin-4-ylsulfonylbenzamide
CID 2453465
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methyl-5-morpholin-4-ylsulfonylbenzamide
CID 129376517
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methyl-5-morpholin-4-ylsulfonylbenzamide
CID 4837472
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 55363627
methyl (2R)-2-[(2-chloro-5-piperidin-1-ylsulfonylbenzoyl)amino]propanoate
CID 41130335
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-chloro-5-nitrobenzamide
CID 98258780
2-chloro-N-[(1S)-1-phenylethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 51421106

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-chloro-5-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-chloro-5-piperidin-1-ylsulfonylbenzamide (CID 43009311) is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-chloro-5-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-chloro-5-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-chloro-5-piperidin-1-ylsulfonylbenzamide is CC(NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)C1CC2CCC1C2.
What is the InChIKey of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-chloro-5-piperidin-1-ylsulfonylbenzamide?
The InChIKey is CRDUMOZNZWREHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN2O3S/c1-14(18-12-15-5-6-16(18)11-15)23-21(25)19-13-17(7-8-20(19)22)28(26,27)24-9-3-2-4-10-24/h7-8,13-16,18H,2-6,9-12H2,1H3,(H,23,25).
What are the key properties of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-chloro-5-piperidin-1-ylsulfonylbenzamide?
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-chloro-5-piperidin-1-ylsulfonylbenzamide has a molecular weight of 424.99 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-chloro-5-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 43009311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).