1-[4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]-7-propan-2-ylsulfonylheptan-2-one

C21H31NO3S — CID 58143978

IUPAC1-[4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]-7-propan-2-ylsulfonylheptan-2-one
SMILESCC(C)S(=O)(=O)CCCCCC(=O)Cc1ccc(N2CC=CCC2)cc1
InChIInChI=1S/C21H31NO3S/c1-18(2)26(24,25)16-8-3-5-9-21(23)17-19-10-12-20(13-11-19)22-14-6-4-7-15-22/h4,6,10-13,18H,3,5,7-9,14-17H2,1-2H3
InChIKeyKJFMNWNZWFJTOS-UHFFFAOYSA-N
MW377.55 g/mol
LogP3.95
Rot. Bonds10

About 1-[4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]-7-propan-2-ylsulfonylheptan-2-one

1-[4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]-7-propan-2-ylsulfonylheptan-2-one (PubChem CID 58143978) has the molecular formula C21H31NO3S and a molecular weight of 377.55 g/mol. Its IUPAC name is 1-[4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]-7-propan-2-ylsulfonylheptan-2-one.

Molecular Properties

Compound Name1-[4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]-7-propan-2-ylsulfonylheptan-2-one
PubChem CID58143978
Molecular FormulaC21H31NO3S
Molecular Weight377.55 g/mol
Exact Mass377.20
IUPAC Name1-[4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]-7-propan-2-ylsulfonylheptan-2-one
SMILESCC(C)S(=O)(=O)CCCCCC(=O)Cc1ccc(N2CC=CCC2)cc1
InChIInChI=1S/C21H31NO3S/c1-18(2)26(24,25)16-8-3-5-9-21(23)17-19-10-12-20(13-11-19)22-14-6-4-7-15-22/h4,6,10-13,18H,3,5,7-9,14-17H2,1-2H3
InChIKeyKJFMNWNZWFJTOS-UHFFFAOYSA-N
XLogP3.95
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.55
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]-7-propan-2-ylsulfonylheptan-2-one
CID 58145755
1-(4-phenoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one
CID 58145546
1-(4-methylsulfinylphenyl)-7-propan-2-ylsulfonylheptan-2-one
CID 58145507
4-(2-oxo-7-propan-2-ylsulfonylheptyl)-N-propan-2-ylbenzenesulfonamide
CID 58145480
1-(3-chlorophenyl)-7-propan-2-ylsulfonylheptan-2-one
CID 58144407
1-(2-fluoro-2,3-dihydro-1H-inden-5-yl)-7-propan-2-ylsulfonylheptan-2-one
CID 58144512
5-(2-oxo-7-propan-2-ylsulfonylheptyl)-2-(4-propan-2-ylphenyl)isoindole-1,3-dione
CID 58145441
1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-7-propan-2-ylsulfonylheptan-2-one
CID 58144094
1-(3,4-diethoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one
CID 58144729
1-phenyl-11-propan-2-ylsulfonylundecan-6-one
CID 58144246
1-methyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]piperazine
CID 59545521
1-[3-ethyl-4-(trifluoromethyl)phenyl]-7-propan-2-ylsulfonylheptan-2-one
CID 58145511

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]-7-propan-2-ylsulfonylheptan-2-one?
The IUPAC name of 1-[4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]-7-propan-2-ylsulfonylheptan-2-one (CID 58143978) is 1-[4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]-7-propan-2-ylsulfonylheptan-2-one.
What is the SMILES notation for 1-[4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]-7-propan-2-ylsulfonylheptan-2-one?
The canonical SMILES for 1-[4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]-7-propan-2-ylsulfonylheptan-2-one is CC(C)S(=O)(=O)CCCCCC(=O)Cc1ccc(N2CC=CCC2)cc1.
What is the InChIKey of 1-[4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]-7-propan-2-ylsulfonylheptan-2-one?
The InChIKey is KJFMNWNZWFJTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO3S/c1-18(2)26(24,25)16-8-3-5-9-21(23)17-19-10-12-20(13-11-19)22-14-6-4-7-15-22/h4,6,10-13,18H,3,5,7-9,14-17H2,1-2H3.
What are the key properties of 1-[4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]-7-propan-2-ylsulfonylheptan-2-one?
1-[4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]-7-propan-2-ylsulfonylheptan-2-one has a molecular weight of 377.55 g/mol, XLogP of 3.95, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]-7-propan-2-ylsulfonylheptan-2-one is sourced from PubChem (CID 58143978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).