1-[3-(methylamino)piperidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one

C20H31N3O3S — CID 119489331

IUPAC1-[3-(methylamino)piperidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
SMILESCNC1CCCN(C(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)C1
InChIInChI=1S/C20H31N3O3S/c1-21-18-6-5-13-22(16-18)20(24)12-9-17-7-10-19(11-8-17)27(25,26)23-14-3-2-4-15-23/h7-8,10-11,18,21H,2-6,9,12-16H2,1H3
InChIKeyLSQHLSOFELSUKZ-UHFFFAOYSA-N
MW393.55 g/mol
LogP2.00
Rot. Bonds6

About 1-[3-(methylamino)piperidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one

1-[3-(methylamino)piperidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one (PubChem CID 119489331) has the molecular formula C20H31N3O3S and a molecular weight of 393.55 g/mol. Its IUPAC name is 1-[3-(methylamino)piperidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[3-(methylamino)piperidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
PubChem CID119489331
Molecular FormulaC20H31N3O3S
Molecular Weight393.55 g/mol
Exact Mass393.21
IUPAC Name1-[3-(methylamino)piperidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
SMILESCNC1CCCN(C(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)C1
InChIInChI=1S/C20H31N3O3S/c1-21-18-6-5-13-22(16-18)20(24)12-9-17-7-10-19(11-8-17)27(25,26)23-14-3-2-4-15-23/h7-8,10-11,18,21H,2-6,9,12-16H2,1H3
InChIKeyLSQHLSOFELSUKZ-UHFFFAOYSA-N
XLogP2.00
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(methylamino)piperidin-1-yl]-2-(4-piperidin-1-ylsulfonylphenyl)ethanone;hydrochloride
CID 119489160
(3S)-1-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 119173608
1-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 119355369
1-[(3R)-3-aminopyrrolidin-1-yl]-3-[4-(azepan-1-ylsulfonyl)phenyl]propan-1-one
CID 119409846
N,N-diethyl-4-[3-[3-(methylamino)piperidin-1-yl]-3-oxopropyl]benzenesulfonamide;hydrochloride
CID 119489192
3-(4-bromophenyl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one
CID 119492298
N-methyl-1-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]piperidine-4-carboxamide
CID 30888733
3-[4-(azepan-1-ylsulfonyl)phenyl]-1-(3-methylpiperazin-1-yl)propan-1-one
CID 119576915
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one
CID 119483885
3-(4-methoxyphenyl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one
CID 62535020
1-(4-aminopiperidin-1-yl)-3-[4-(azepan-1-ylsulfonyl)phenyl]propan-1-one
CID 119373424
3-[4-(azepan-1-ylsulfonyl)phenyl]-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]propan-1-one
CID 55566908

Frequently Asked Questions

What is the IUPAC name of 1-[3-(methylamino)piperidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one?
The IUPAC name of 1-[3-(methylamino)piperidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one (CID 119489331) is 1-[3-(methylamino)piperidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one.
What is the SMILES notation for 1-[3-(methylamino)piperidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one?
The canonical SMILES for 1-[3-(methylamino)piperidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one is CNC1CCCN(C(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)C1.
What is the InChIKey of 1-[3-(methylamino)piperidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one?
The InChIKey is LSQHLSOFELSUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3S/c1-21-18-6-5-13-22(16-18)20(24)12-9-17-7-10-19(11-8-17)27(25,26)23-14-3-2-4-15-23/h7-8,10-11,18,21H,2-6,9,12-16H2,1H3.
What are the key properties of 1-[3-(methylamino)piperidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one?
1-[3-(methylamino)piperidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one has a molecular weight of 393.55 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methylamino)piperidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one is sourced from PubChem (CID 119489331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).