N-[4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]quinoline-8-sulfonamide

C27H27FN4O2S — CID 123344778

IUPACN-[4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]quinoline-8-sulfonamide
SMILESO=S(=O)(Nc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1)c1cccc2cccnc12
InChIInChI=1S/C27H27FN4O2S/c28-24-10-6-21(7-11-24)19-31-15-17-32(18-16-31)20-22-8-12-25(13-9-22)30-35(33,34)26-5-1-3-23-4-2-14-29-27(23)26/h1-14,30H,15-20H2
InChIKeyNKUUAQMVANUWEP-UHFFFAOYSA-N
MW490.60 g/mol
LogP4.49
Rot. Bonds7

About N-[4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]quinoline-8-sulfonamide

N-[4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]quinoline-8-sulfonamide (PubChem CID 123344778) has the molecular formula C27H27FN4O2S and a molecular weight of 490.60 g/mol. Its IUPAC name is N-[4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]quinoline-8-sulfonamide
PubChem CID123344778
Molecular FormulaC27H27FN4O2S
Molecular Weight490.60 g/mol
Exact Mass490.18
IUPAC NameN-[4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]quinoline-8-sulfonamide
SMILESO=S(=O)(Nc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1)c1cccc2cccnc12
InChIInChI=1S/C27H27FN4O2S/c28-24-10-6-21(7-11-24)19-31-15-17-32(18-16-31)20-22-8-12-25(13-9-22)30-35(33,34)26-5-1-3-23-4-2-14-29-27(23)26/h1-14,30H,15-20H2
InChIKeyNKUUAQMVANUWEP-UHFFFAOYSA-N
XLogP4.49
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[4-[[4-(dimethylamino)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59635159
N-[4-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59634872
N-[4-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59634993
N-[4-[(2S)-4-[(3,5-difluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 57410689
N-[4-[4-[(4-pentoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59634878
N-[4-(cyanomethyl)phenyl]quinoline-8-sulfonamide
CID 74225429
N-[4-[4-[[4-(1-cyclopentylpropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 129042687
N-[3-chloro-4-[(2S)-4-[(3,5-difluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 57411636
N-[4-[4-[(3-hydroxy-4-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59635008
N-[4-[4-[(5-methyl-3-pyridinyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 129043245
N-(4-bromophenyl)quinoline-8-sulfonamide
CID 3423367
N-[2-fluoro-4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 67505097

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]quinoline-8-sulfonamide (CID 123344778) is N-[4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]quinoline-8-sulfonamide is O=S(=O)(Nc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1)c1cccc2cccnc12.
What is the InChIKey of N-[4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is NKUUAQMVANUWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O2S/c28-24-10-6-21(7-11-24)19-31-15-17-32(18-16-31)20-22-8-12-25(13-9-22)30-35(33,34)26-5-1-3-23-4-2-14-29-27(23)26/h1-14,30H,15-20H2.
What are the key properties of N-[4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]quinoline-8-sulfonamide?
N-[4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 490.60 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 123344778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).