2-(3-aminocyclohexyl)-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one

C14H27N3O3S — CID 106592881

IUPAC2-(3-aminocyclohexyl)-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one
SMILESCC(C(=O)N1CCN(S(C)(=O)=O)CC1)C1CCCC(N)C1
InChIInChI=1S/C14H27N3O3S/c1-11(12-4-3-5-13(15)10-12)14(18)16-6-8-17(9-7-16)21(2,19)20/h11-13H,3-10,15H2,1-2H3
InChIKeyGRZZJVVDMNTAOB-UHFFFAOYSA-N
MW317.46 g/mol
LogP0.24
Rot. Bonds3

About 2-(3-aminocyclohexyl)-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one

2-(3-aminocyclohexyl)-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one (PubChem CID 106592881) has the molecular formula C14H27N3O3S and a molecular weight of 317.46 g/mol. Its IUPAC name is 2-(3-aminocyclohexyl)-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-(3-aminocyclohexyl)-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one
PubChem CID106592881
Molecular FormulaC14H27N3O3S
Molecular Weight317.46 g/mol
Exact Mass317.18
IUPAC Name2-(3-aminocyclohexyl)-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one
SMILESCC(C(=O)N1CCN(S(C)(=O)=O)CC1)C1CCCC(N)C1
InChIInChI=1S/C14H27N3O3S/c1-11(12-4-3-5-13(15)10-12)14(18)16-6-8-17(9-7-16)21(2,19)20/h11-13H,3-10,15H2,1-2H3
InChIKeyGRZZJVVDMNTAOB-UHFFFAOYSA-N
XLogP0.24
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(3-aminocyclohexyl)propanoyl]piperidine-4-carboxamide
CID 106592610
2-(3-aminocyclohexyl)-1-(3,4-dimethylpiperazin-1-yl)propan-1-one
CID 106592903
4-(2-cyclopropylpropanoyl)piperazine-1-sulfonamide
CID 79506671
2-(3-aminocyclohexyl)-1-[3-(hydroxymethyl)morpholin-4-yl]propan-1-one
CID 106593089
2-(3-aminocyclohexyl)-1-(2-ethylazepan-1-yl)propan-1-one
CID 106593069
(2S)-2-amino-3-methyl-1-(4-methylsulfonyl-1,4-diazepan-1-yl)butan-1-one
CID 119277994
2-(3-aminocyclohexyl)-N-cyclopentylpropanamide
CID 106592608
2-(3-aminocyclohexyl)-1-(2-ethyl-5-methylpyrrolidin-1-yl)propan-1-one
CID 106593039
tert-butyl 2-(3-aminocyclohexyl)propanoate
CID 163419841
4-methylsulfonyl-N-(4-propan-2-ylcyclohexyl)piperazine-1-carboxamide
CID 146393563
3-chloro-2-methyl-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one
CID 62727593
2-(3-aminocyclohexyl)-N-cyclohexyl-N-ethylpropanamide
CID 106592635

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminocyclohexyl)-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one?
The IUPAC name of 2-(3-aminocyclohexyl)-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one (CID 106592881) is 2-(3-aminocyclohexyl)-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 2-(3-aminocyclohexyl)-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 2-(3-aminocyclohexyl)-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one is CC(C(=O)N1CCN(S(C)(=O)=O)CC1)C1CCCC(N)C1.
What is the InChIKey of 2-(3-aminocyclohexyl)-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one?
The InChIKey is GRZZJVVDMNTAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O3S/c1-11(12-4-3-5-13(15)10-12)14(18)16-6-8-17(9-7-16)21(2,19)20/h11-13H,3-10,15H2,1-2H3.
What are the key properties of 2-(3-aminocyclohexyl)-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one?
2-(3-aminocyclohexyl)-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one has a molecular weight of 317.46 g/mol, XLogP of 0.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminocyclohexyl)-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 106592881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).