4-(benzenesulfonyl)-1-[4,4-bis(4-fluorophenyl)butyl]-3,6-dihydro-2H-pyridine;hydrochloride

C27H28ClF2NO2S — CID 22757224

IUPAC4-(benzenesulfonyl)-1-[4,4-bis(4-fluorophenyl)butyl]-3,6-dihydro-2H-pyridine;hydrochloride
SMILESCl.O=S(=O)(C1=CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIInChI=1S/C27H27F2NO2S.ClH/c28-23-12-8-21(9-13-23)27(22-10-14-24(29)15-11-22)7-4-18-30-19-16-26(17-20-30)33(31,32)25-5-2-1-3-6-25;/h1-3,5-6,8-16,27H,4,7,17-20H2;1H
InChIKeyLTFAESLGWQEWFH-UHFFFAOYSA-N
MW504.04 g/mol
LogP6.36
Rot. Bonds8

About 4-(benzenesulfonyl)-1-[4,4-bis(4-fluorophenyl)butyl]-3,6-dihydro-2H-pyridine;hydrochloride

4-(benzenesulfonyl)-1-[4,4-bis(4-fluorophenyl)butyl]-3,6-dihydro-2H-pyridine;hydrochloride (PubChem CID 22757224) has the molecular formula C27H28ClF2NO2S and a molecular weight of 504.04 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-1-[4,4-bis(4-fluorophenyl)butyl]-3,6-dihydro-2H-pyridine;hydrochloride.

Molecular Properties

Compound Name4-(benzenesulfonyl)-1-[4,4-bis(4-fluorophenyl)butyl]-3,6-dihydro-2H-pyridine;hydrochloride
PubChem CID22757224
Molecular FormulaC27H28ClF2NO2S
Molecular Weight504.04 g/mol
Exact Mass503.15
IUPAC Name4-(benzenesulfonyl)-1-[4,4-bis(4-fluorophenyl)butyl]-3,6-dihydro-2H-pyridine;hydrochloride
SMILESCl.O=S(=O)(C1=CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIInChI=1S/C27H27F2NO2S.ClH/c28-23-12-8-21(9-13-23)27(22-10-14-24(29)15-11-22)7-4-18-30-19-16-26(17-20-30)33(31,32)25-5-2-1-3-6-25;/h1-3,5-6,8-16,27H,4,7,17-20H2;1H
InChIKeyLTFAESLGWQEWFH-UHFFFAOYSA-N
XLogP6.36
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.04
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4,4-bis(4-fluorophenyl)butyl]-4-phenylsulfanyl-3,6-dihydro-2H-pyridine
CID 22757218
1-[4,4-bis(4-fluorophenyl)butyl]-4-(2-chlorophenoxy)-3,6-dihydro-2H-pyridine
CID 22752871
1-[4,4-bis(4-fluorophenyl)butyl]-N-phenoxy-3,6-dihydro-2H-pyridin-4-amine
CID 91380197
3-[1-[4,4-bis(4-fluorophenyl)butyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one
CID 76966521
5-[4,4-bis(4-fluorophenyl)butyl]-1,2,5-triazepane;dihydrochloride
CID 21277222
4-[4,4-bis(4-fluorophenyl)butyl]-1-phenylpiperazin-1-ium-1-carboxamide;hydrochloride
CID 70515531
1-[4,4-bis(4-fluorophenyl)butyl]-4-(3-chlorophenoxy)-3,6-dihydro-2H-pyridine
CID 22752873
3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-1,2-benzothiazole
CID 54670950
1-[4,4-bis(4-fluorophenyl)butyl]-4-(pyridin-2-ylmethyl)piperazine
CID 25164681
(2R)-1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-ol
CID 3072712
4-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]benzoic acid
CID 22180536
4-[4,4-bis(4-fluorophenyl)butyl]-N-methylpiperazine-1-carboxamide
CID 57059266

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-1-[4,4-bis(4-fluorophenyl)butyl]-3,6-dihydro-2H-pyridine;hydrochloride?
The IUPAC name of 4-(benzenesulfonyl)-1-[4,4-bis(4-fluorophenyl)butyl]-3,6-dihydro-2H-pyridine;hydrochloride (CID 22757224) is 4-(benzenesulfonyl)-1-[4,4-bis(4-fluorophenyl)butyl]-3,6-dihydro-2H-pyridine;hydrochloride.
What is the SMILES notation for 4-(benzenesulfonyl)-1-[4,4-bis(4-fluorophenyl)butyl]-3,6-dihydro-2H-pyridine;hydrochloride?
The canonical SMILES for 4-(benzenesulfonyl)-1-[4,4-bis(4-fluorophenyl)butyl]-3,6-dihydro-2H-pyridine;hydrochloride is Cl.O=S(=O)(C1=CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1.
What is the InChIKey of 4-(benzenesulfonyl)-1-[4,4-bis(4-fluorophenyl)butyl]-3,6-dihydro-2H-pyridine;hydrochloride?
The InChIKey is LTFAESLGWQEWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2NO2S.ClH/c28-23-12-8-21(9-13-23)27(22-10-14-24(29)15-11-22)7-4-18-30-19-16-26(17-20-30)33(31,32)25-5-2-1-3-6-25;/h1-3,5-6,8-16,27H,4,7,17-20H2;1H.
What are the key properties of 4-(benzenesulfonyl)-1-[4,4-bis(4-fluorophenyl)butyl]-3,6-dihydro-2H-pyridine;hydrochloride?
4-(benzenesulfonyl)-1-[4,4-bis(4-fluorophenyl)butyl]-3,6-dihydro-2H-pyridine;hydrochloride has a molecular weight of 504.04 g/mol, XLogP of 6.36, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-1-[4,4-bis(4-fluorophenyl)butyl]-3,6-dihydro-2H-pyridine;hydrochloride is sourced from PubChem (CID 22757224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).