2-(2-bicyclo[2.2.1]heptanyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone

C15H26N2O3S — CID 47024305

IUPAC2-(2-bicyclo[2.2.1]heptanyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone
SMILESCS(=O)(=O)N1CCCN(C(=O)CC2CC3CCC2C3)CC1
InChIInChI=1S/C15H26N2O3S/c1-21(19,20)17-6-2-5-16(7-8-17)15(18)11-14-10-12-3-4-13(14)9-12/h12-14H,2-11H2,1H3
InChIKeyNGZMQYXWABEENU-UHFFFAOYSA-N
MW314.45 g/mol
LogP1.31
Rot. Bonds3

About 2-(2-bicyclo[2.2.1]heptanyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone

2-(2-bicyclo[2.2.1]heptanyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone (PubChem CID 47024305) has the molecular formula C15H26N2O3S and a molecular weight of 314.45 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone
PubChem CID47024305
Molecular FormulaC15H26N2O3S
Molecular Weight314.45 g/mol
Exact Mass314.17
IUPAC Name2-(2-bicyclo[2.2.1]heptanyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone
SMILESCS(=O)(=O)N1CCCN(C(=O)CC2CC3CCC2C3)CC1
InChIInChI=1S/C15H26N2O3S/c1-21(19,20)17-6-2-5-16(7-8-17)15(18)11-14-10-12-3-4-13(14)9-12/h12-14H,2-11H2,1H3
InChIKeyNGZMQYXWABEENU-UHFFFAOYSA-N
XLogP1.31
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-piperidin-1-ylethanone
CID 98079735
2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1-piperidin-1-ylethanone
CID 98079737
1-(4-acetylpiperazin-1-yl)-2-(2-bicyclo[2.2.1]heptanyl)ethanone
CID 78783667
N-[[(3R)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]piperidin-3-yl]methyl]methanesulfonamide
CID 98750463
2-(2-aminocyclohexyl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 62994159
N-[1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]piperidin-4-yl]-N-methylethanesulfonamide
CID 98762126
2-(2-bicyclo[2.2.1]heptanyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)ethanone
CID 113344037
2-(2-bicyclo[2.2.1]heptanyl)-1-[4-(2-chloroethyl)piperazin-1-yl]ethanone
CID 63395212
1-[(3R)-3-aminopiperidin-1-yl]-2-(2-bicyclo[2.2.1]heptanyl)ethanone
CID 102978450
3-methyl-1-(4-methylsulfonyl-1,4-diazepan-1-yl)butan-1-one
CID 110738782
1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethanone
CID 21174323
1-[3-(azetidin-1-yl)pyrrolidin-1-yl]-2-(2-bicyclo[2.2.1]heptanyl)ethanone
CID 126832728

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone (CID 47024305) is 2-(2-bicyclo[2.2.1]heptanyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone is CS(=O)(=O)N1CCCN(C(=O)CC2CC3CCC2C3)CC1.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone?
The InChIKey is NGZMQYXWABEENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O3S/c1-21(19,20)17-6-2-5-16(7-8-17)15(18)11-14-10-12-3-4-13(14)9-12/h12-14H,2-11H2,1H3.
What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone?
2-(2-bicyclo[2.2.1]heptanyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone has a molecular weight of 314.45 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone is sourced from PubChem (CID 47024305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).