1-[4-[4-(azepan-1-ylmethyl)piperidin-1-yl]sulfonylphenyl]ethanone

C20H30N2O3S — CID 50847992

IUPAC1-[4-[4-(azepan-1-ylmethyl)piperidin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCC(CN3CCCCCC3)CC2)cc1
InChIInChI=1S/C20H30N2O3S/c1-17(23)19-6-8-20(9-7-19)26(24,25)22-14-10-18(11-15-22)16-21-12-4-2-3-5-13-21/h6-9,18H,2-5,10-16H2,1H3
InChIKeyASBPXCMRDRUEGG-UHFFFAOYSA-N
MW378.54 g/mol
LogP3.17
Rot. Bonds5

About 1-[4-[4-(azepan-1-ylmethyl)piperidin-1-yl]sulfonylphenyl]ethanone

1-[4-[4-(azepan-1-ylmethyl)piperidin-1-yl]sulfonylphenyl]ethanone (PubChem CID 50847992) has the molecular formula C20H30N2O3S and a molecular weight of 378.54 g/mol. Its IUPAC name is 1-[4-[4-(azepan-1-ylmethyl)piperidin-1-yl]sulfonylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(azepan-1-ylmethyl)piperidin-1-yl]sulfonylphenyl]ethanone
PubChem CID50847992
Molecular FormulaC20H30N2O3S
Molecular Weight378.54 g/mol
Exact Mass378.20
IUPAC Name1-[4-[4-(azepan-1-ylmethyl)piperidin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCC(CN3CCCCCC3)CC2)cc1
InChIInChI=1S/C20H30N2O3S/c1-17(23)19-6-8-20(9-7-19)26(24,25)22-14-10-18(11-15-22)16-21-12-4-2-3-5-13-21/h6-9,18H,2-5,10-16H2,1H3
InChIKeyASBPXCMRDRUEGG-UHFFFAOYSA-N
XLogP3.17
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(azepan-1-ylmethyl)piperidin-1-yl]sulfonylphenyl]ethanone?
The IUPAC name of 1-[4-[4-(azepan-1-ylmethyl)piperidin-1-yl]sulfonylphenyl]ethanone (CID 50847992) is 1-[4-[4-(azepan-1-ylmethyl)piperidin-1-yl]sulfonylphenyl]ethanone.
What is the SMILES notation for 1-[4-[4-(azepan-1-ylmethyl)piperidin-1-yl]sulfonylphenyl]ethanone?
The canonical SMILES for 1-[4-[4-(azepan-1-ylmethyl)piperidin-1-yl]sulfonylphenyl]ethanone is CC(=O)c1ccc(S(=O)(=O)N2CCC(CN3CCCCCC3)CC2)cc1.
What is the InChIKey of 1-[4-[4-(azepan-1-ylmethyl)piperidin-1-yl]sulfonylphenyl]ethanone?
The InChIKey is ASBPXCMRDRUEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3S/c1-17(23)19-6-8-20(9-7-19)26(24,25)22-14-10-18(11-15-22)16-21-12-4-2-3-5-13-21/h6-9,18H,2-5,10-16H2,1H3.
What are the key properties of 1-[4-[4-(azepan-1-ylmethyl)piperidin-1-yl]sulfonylphenyl]ethanone?
1-[4-[4-(azepan-1-ylmethyl)piperidin-1-yl]sulfonylphenyl]ethanone has a molecular weight of 378.54 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(azepan-1-ylmethyl)piperidin-1-yl]sulfonylphenyl]ethanone is sourced from PubChem (CID 50847992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).