[4-(3-aminopropoxy)piperidin-1-yl]-(2-propylsulfonylphenyl)methanone

C18H28N2O4S — CID 119663751

IUPAC[4-(3-aminopropoxy)piperidin-1-yl]-(2-propylsulfonylphenyl)methanone
SMILESCCCS(=O)(=O)c1ccccc1C(=O)N1CCC(OCCCN)CC1
InChIInChI=1S/C18H28N2O4S/c1-2-14-25(22,23)17-7-4-3-6-16(17)18(21)20-11-8-15(9-12-20)24-13-5-10-19/h3-4,6-7,15H,2,5,8-14,19H2,1H3
InChIKeyRZFGSZBKDDEAMZ-UHFFFAOYSA-N
MW368.50 g/mol
LogP1.84
Rot. Bonds8

About [4-(3-aminopropoxy)piperidin-1-yl]-(2-propylsulfonylphenyl)methanone

[4-(3-aminopropoxy)piperidin-1-yl]-(2-propylsulfonylphenyl)methanone (PubChem CID 119663751) has the molecular formula C18H28N2O4S and a molecular weight of 368.50 g/mol. Its IUPAC name is [4-(3-aminopropoxy)piperidin-1-yl]-(2-propylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[4-(3-aminopropoxy)piperidin-1-yl]-(2-propylsulfonylphenyl)methanone
PubChem CID119663751
Molecular FormulaC18H28N2O4S
Molecular Weight368.50 g/mol
Exact Mass368.18
IUPAC Name[4-(3-aminopropoxy)piperidin-1-yl]-(2-propylsulfonylphenyl)methanone
SMILESCCCS(=O)(=O)c1ccccc1C(=O)N1CCC(OCCCN)CC1
InChIInChI=1S/C18H28N2O4S/c1-2-14-25(22,23)17-7-4-3-6-16(17)18(21)20-11-8-15(9-12-20)24-13-5-10-19/h3-4,6-7,15H,2,5,8-14,19H2,1H3
InChIKeyRZFGSZBKDDEAMZ-UHFFFAOYSA-N
XLogP1.84
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 51.84
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

[4-(aminomethyl)piperidin-1-yl]-(2-propylsulfonylphenyl)methanone
CID 119423695
[4-(3-aminopropoxy)piperidin-1-yl]-[2-(2-ethoxyphenoxy)phenyl]methanone;hydrochloride
CID 119663930
[1-(2-propylsulfonylbenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 86982540
[4-(3-aminopropoxy)piperidin-1-yl]-(2-phenoxyphenyl)methanone;hydrochloride
CID 119662357
[4-(3-aminopropoxy)piperidin-1-yl]-(3-chloro-2-methylphenyl)methanone
CID 107098277
[4-(3-aminopropoxy)piperidin-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone
CID 119664331
[4-(3-aminopropoxy)piperidin-1-yl]-[2-(difluoromethoxy)phenyl]methanone
CID 119662118
[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]-(2-propylsulfonylphenyl)methanone
CID 124613094
[4-(3-aminopropoxy)piperidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 86778691
3-phenyl-N-[1-(2-propylsulfonylbenzoyl)piperidin-4-yl]propanamide
CID 55965713
[4-(3-aminopropoxy)piperidin-1-yl]-(2-methylquinolin-4-yl)methanone
CID 119664011
[4-(3-aminopropoxy)piperidin-1-yl]-(2,4-dihydroxyphenyl)methanone
CID 79736339

Frequently Asked Questions

What is the IUPAC name of [4-(3-aminopropoxy)piperidin-1-yl]-(2-propylsulfonylphenyl)methanone?
The IUPAC name of [4-(3-aminopropoxy)piperidin-1-yl]-(2-propylsulfonylphenyl)methanone (CID 119663751) is [4-(3-aminopropoxy)piperidin-1-yl]-(2-propylsulfonylphenyl)methanone.
What is the SMILES notation for [4-(3-aminopropoxy)piperidin-1-yl]-(2-propylsulfonylphenyl)methanone?
The canonical SMILES for [4-(3-aminopropoxy)piperidin-1-yl]-(2-propylsulfonylphenyl)methanone is CCCS(=O)(=O)c1ccccc1C(=O)N1CCC(OCCCN)CC1.
What is the InChIKey of [4-(3-aminopropoxy)piperidin-1-yl]-(2-propylsulfonylphenyl)methanone?
The InChIKey is RZFGSZBKDDEAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4S/c1-2-14-25(22,23)17-7-4-3-6-16(17)18(21)20-11-8-15(9-12-20)24-13-5-10-19/h3-4,6-7,15H,2,5,8-14,19H2,1H3.
What are the key properties of [4-(3-aminopropoxy)piperidin-1-yl]-(2-propylsulfonylphenyl)methanone?
[4-(3-aminopropoxy)piperidin-1-yl]-(2-propylsulfonylphenyl)methanone has a molecular weight of 368.50 g/mol, XLogP of 1.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-aminopropoxy)piperidin-1-yl]-(2-propylsulfonylphenyl)methanone is sourced from PubChem (CID 119663751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).