1-[3-[4-(3-aminopropoxy)piperidin-1-yl]sulfonylphenyl]propan-1-one

C17H26N2O4S — CID 119992916

IUPAC1-[3-[4-(3-aminopropoxy)piperidin-1-yl]sulfonylphenyl]propan-1-one
SMILESCCC(=O)c1cccc(S(=O)(=O)N2CCC(OCCCN)CC2)c1
InChIInChI=1S/C17H26N2O4S/c1-2-17(20)14-5-3-6-16(13-14)24(21,22)19-10-7-15(8-11-19)23-12-4-9-18/h3,5-6,13,15H,2,4,7-12,18H2,1H3
InChIKeyVVDKDEIACXXWLH-UHFFFAOYSA-N
MW354.47 g/mol
LogP1.80
Rot. Bonds8

About 1-[3-[4-(3-aminopropoxy)piperidin-1-yl]sulfonylphenyl]propan-1-one

1-[3-[4-(3-aminopropoxy)piperidin-1-yl]sulfonylphenyl]propan-1-one (PubChem CID 119992916) has the molecular formula C17H26N2O4S and a molecular weight of 354.47 g/mol. Its IUPAC name is 1-[3-[4-(3-aminopropoxy)piperidin-1-yl]sulfonylphenyl]propan-1-one.

Molecular Properties

Compound Name1-[3-[4-(3-aminopropoxy)piperidin-1-yl]sulfonylphenyl]propan-1-one
PubChem CID119992916
Molecular FormulaC17H26N2O4S
Molecular Weight354.47 g/mol
Exact Mass354.16
IUPAC Name1-[3-[4-(3-aminopropoxy)piperidin-1-yl]sulfonylphenyl]propan-1-one
SMILESCCC(=O)c1cccc(S(=O)(=O)N2CCC(OCCCN)CC2)c1
InChIInChI=1S/C17H26N2O4S/c1-2-17(20)14-5-3-6-16(13-14)24(21,22)19-10-7-15(8-11-19)23-12-4-9-18/h3,5-6,13,15H,2,4,7-12,18H2,1H3
InChIKeyVVDKDEIACXXWLH-UHFFFAOYSA-N
XLogP1.80
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-(4-methoxypiperidin-1-yl)sulfonylphenyl]propan-1-one
CID 60873455
3-[1-(3-ethylphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 119992847
1-[3-(4-ethylpiperidin-1-yl)sulfonylphenyl]propan-1-one
CID 61253737
3-[1-[3-(methoxymethyl)phenyl]sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 119992775
3-(4-ethoxypiperidin-1-yl)sulfonylbenzoic acid
CID 61216502
4-[4-(3-aminopropoxy)piperidin-1-yl]sulfonyl-N,N-diethylbenzamide;hydrochloride
CID 119992821
3-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 119992789
1-[3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylphenyl]propan-1-one
CID 115965497
3-[1-(3,4,5-trifluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992838
1-[3-(3-aminopiperidin-1-yl)sulfonylphenyl]propan-1-one;hydrochloride
CID 119959947
1-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]propan-1-one
CID 60872098
4-(3-propanoylphenyl)sulfonylpiperazine-1-carbaldehyde
CID 39447843

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(3-aminopropoxy)piperidin-1-yl]sulfonylphenyl]propan-1-one?
The IUPAC name of 1-[3-[4-(3-aminopropoxy)piperidin-1-yl]sulfonylphenyl]propan-1-one (CID 119992916) is 1-[3-[4-(3-aminopropoxy)piperidin-1-yl]sulfonylphenyl]propan-1-one.
What is the SMILES notation for 1-[3-[4-(3-aminopropoxy)piperidin-1-yl]sulfonylphenyl]propan-1-one?
The canonical SMILES for 1-[3-[4-(3-aminopropoxy)piperidin-1-yl]sulfonylphenyl]propan-1-one is CCC(=O)c1cccc(S(=O)(=O)N2CCC(OCCCN)CC2)c1.
What is the InChIKey of 1-[3-[4-(3-aminopropoxy)piperidin-1-yl]sulfonylphenyl]propan-1-one?
The InChIKey is VVDKDEIACXXWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4S/c1-2-17(20)14-5-3-6-16(13-14)24(21,22)19-10-7-15(8-11-19)23-12-4-9-18/h3,5-6,13,15H,2,4,7-12,18H2,1H3.
What are the key properties of 1-[3-[4-(3-aminopropoxy)piperidin-1-yl]sulfonylphenyl]propan-1-one?
1-[3-[4-(3-aminopropoxy)piperidin-1-yl]sulfonylphenyl]propan-1-one has a molecular weight of 354.47 g/mol, XLogP of 1.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(3-aminopropoxy)piperidin-1-yl]sulfonylphenyl]propan-1-one is sourced from PubChem (CID 119992916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).