1-[4-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]sulfonylazepane

C23H27FN2O4S2 — CID 1168486

IUPAC1-[4-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]sulfonylazepane
SMILESO=S(=O)(c1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CC=C(c2ccc(F)cc2)CC1
InChIInChI=1S/C23H27FN2O4S2/c24-21-7-5-19(6-8-21)20-13-17-26(18-14-20)32(29,30)23-11-9-22(10-12-23)31(27,28)25-15-3-1-2-4-16-25/h5-13H,1-4,14-18H2
InChIKeyOHROHSVQRSKWFY-UHFFFAOYSA-N
MW478.61 g/mol
LogP3.87
Rot. Bonds5

About 1-[4-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]sulfonylazepane

1-[4-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]sulfonylazepane (PubChem CID 1168486) has the molecular formula C23H27FN2O4S2 and a molecular weight of 478.61 g/mol. Its IUPAC name is 1-[4-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]sulfonylazepane.

Molecular Properties

Compound Name1-[4-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]sulfonylazepane
PubChem CID1168486
Molecular FormulaC23H27FN2O4S2
Molecular Weight478.61 g/mol
Exact Mass478.14
IUPAC Name1-[4-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]sulfonylazepane
SMILESO=S(=O)(c1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CC=C(c2ccc(F)cc2)CC1
InChIInChI=1S/C23H27FN2O4S2/c24-21-7-5-19(6-8-21)20-13-17-26(18-14-20)32(29,30)23-11-9-22(10-12-23)31(27,28)25-15-3-1-2-4-16-25/h5-13H,1-4,14-18H2
InChIKeyOHROHSVQRSKWFY-UHFFFAOYSA-N
XLogP3.87
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.61
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chlorophenyl)sulfonyl-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine
CID 3643766
4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-sulfonyl chloride
CID 86204306
1-(4-butylphenyl)sulfonyl-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine
CID 3816431
4-(4-fluorophenyl)-1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridine
CID 92580442
1-[4-(4-methylphenyl)phenyl]sulfonylazepane
CID 852205
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
1-(4-methylphenyl)sulfonyl-5-phenyl-2,3,4,7-tetrahydroazepine
CID 25193145
1-(4-fluorophenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)piperazine
CID 648905
N-(4-fluorophenyl)-4-piperidin-1-ylsulfonylbenzenesulfonamide
CID 134034160
1-(3-fluorophenyl)sulfonyl-4-phenyl-3,6-dihydro-2H-pyridine
CID 3715757
ethane;1-(4-fluorophenyl)sulfonylpiperidin-4-one
CID 143985374
3-[1-(4-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-methyl-1H-indole
CID 20867214

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]sulfonylazepane?
The IUPAC name of 1-[4-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]sulfonylazepane (CID 1168486) is 1-[4-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]sulfonylazepane.
What is the SMILES notation for 1-[4-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]sulfonylazepane?
The canonical SMILES for 1-[4-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]sulfonylazepane is O=S(=O)(c1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CC=C(c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]sulfonylazepane?
The InChIKey is OHROHSVQRSKWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O4S2/c24-21-7-5-19(6-8-21)20-13-17-26(18-14-20)32(29,30)23-11-9-22(10-12-23)31(27,28)25-15-3-1-2-4-16-25/h5-13H,1-4,14-18H2.
What are the key properties of 1-[4-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]sulfonylazepane?
1-[4-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]sulfonylazepane has a molecular weight of 478.61 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]sulfonylazepane is sourced from PubChem (CID 1168486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).