4-(2-piperidin-2-ylethylsulfonyl)-1,4-diazepan-2-one

C12H23N3O3S — CID 65364180

IUPAC4-(2-piperidin-2-ylethylsulfonyl)-1,4-diazepan-2-one
SMILESO=C1CN(S(=O)(=O)CCC2CCCCN2)CCCN1
InChIInChI=1S/C12H23N3O3S/c16-12-10-15(8-3-7-14-12)19(17,18)9-5-11-4-1-2-6-13-11/h11,13H,1-10H2,(H,14,16)
InChIKeyPUEGKRBEOFONPB-UHFFFAOYSA-N
MW289.40 g/mol
LogP-0.33
Rot. Bonds4

About 4-(2-piperidin-2-ylethylsulfonyl)-1,4-diazepan-2-one

4-(2-piperidin-2-ylethylsulfonyl)-1,4-diazepan-2-one (PubChem CID 65364180) has the molecular formula C12H23N3O3S and a molecular weight of 289.40 g/mol. Its IUPAC name is 4-(2-piperidin-2-ylethylsulfonyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(2-piperidin-2-ylethylsulfonyl)-1,4-diazepan-2-one
PubChem CID65364180
Molecular FormulaC12H23N3O3S
Molecular Weight289.40 g/mol
Exact Mass289.15
IUPAC Name4-(2-piperidin-2-ylethylsulfonyl)-1,4-diazepan-2-one
SMILESO=C1CN(S(=O)(=O)CCC2CCCCN2)CCCN1
InChIInChI=1S/C12H23N3O3S/c16-12-10-15(8-3-7-14-12)19(17,18)9-5-11-4-1-2-6-13-11/h11,13H,1-10H2,(H,14,16)
InChIKeyPUEGKRBEOFONPB-UHFFFAOYSA-N
XLogP-0.33
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(piperidin-2-ylmethylsulfonyl)piperazin-2-one
CID 54973565
4-(2-aminoethylsulfonyl)-1,4-diazepan-2-one
CID 65366505
4-ethyl-1-(2-piperidin-2-ylethylsulfonyl)piperidine
CID 61421410
7-(2-piperidin-2-ylethylsulfonyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine
CID 63026988
(4aR,8aR)-1-(2-piperidin-2-ylethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 102726522
4-(3-piperidin-2-ylpropanoyl)-1,4-diazepan-2-one
CID 65363828
[1-(2-piperidin-2-ylethylsulfonyl)piperidin-3-yl]methanol
CID 60890880
4-cyclohexylsulfonyl-1,4-diazepan-2-one
CID 63822158
4-(piperidin-2-ylmethyl)piperazin-2-one;hydrochloride
CID 156593487
1,2,6-trimethyl-4-(2-piperidin-2-ylethylsulfonyl)piperazine
CID 114537116
7,7-dimethyl-4-(2-piperidin-2-ylethylsulfonyl)-1,4-thiazepane
CID 107456569
1-(piperidin-2-ylmethylsulfonyl)piperidine
CID 55151116

Frequently Asked Questions

What is the IUPAC name of 4-(2-piperidin-2-ylethylsulfonyl)-1,4-diazepan-2-one?
The IUPAC name of 4-(2-piperidin-2-ylethylsulfonyl)-1,4-diazepan-2-one (CID 65364180) is 4-(2-piperidin-2-ylethylsulfonyl)-1,4-diazepan-2-one.
What is the SMILES notation for 4-(2-piperidin-2-ylethylsulfonyl)-1,4-diazepan-2-one?
The canonical SMILES for 4-(2-piperidin-2-ylethylsulfonyl)-1,4-diazepan-2-one is O=C1CN(S(=O)(=O)CCC2CCCCN2)CCCN1.
What is the InChIKey of 4-(2-piperidin-2-ylethylsulfonyl)-1,4-diazepan-2-one?
The InChIKey is PUEGKRBEOFONPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3S/c16-12-10-15(8-3-7-14-12)19(17,18)9-5-11-4-1-2-6-13-11/h11,13H,1-10H2,(H,14,16).
What are the key properties of 4-(2-piperidin-2-ylethylsulfonyl)-1,4-diazepan-2-one?
4-(2-piperidin-2-ylethylsulfonyl)-1,4-diazepan-2-one has a molecular weight of 289.40 g/mol, XLogP of -0.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-piperidin-2-ylethylsulfonyl)-1,4-diazepan-2-one is sourced from PubChem (CID 65364180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).