N-[4-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide

C28H27FN4O4S — CID 59635197

IUPACN-[4-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide
SMILESCOc1cc(C(=O)N2CCN(Cc3cccc(F)c3)CC2)ccc1NS(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C28H27FN4O4S/c1-37-25-18-22(28(34)33-15-13-32(14-16-33)19-20-5-2-8-23(29)17-20)10-11-24(25)31-38(35,36)26-9-3-6-21-7-4-12-30-27(21)26/h2-12,17-18,31H,13-16,19H2,1H3
InChIKeyQGBMUNOHUCDPNB-UHFFFAOYSA-N
MW534.61 g/mol
LogP4.14
Rot. Bonds7

About N-[4-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide

N-[4-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide (PubChem CID 59635197) has the molecular formula C28H27FN4O4S and a molecular weight of 534.61 g/mol. Its IUPAC name is N-[4-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide
PubChem CID59635197
Molecular FormulaC28H27FN4O4S
Molecular Weight534.61 g/mol
Exact Mass534.17
IUPAC NameN-[4-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide
SMILESCOc1cc(C(=O)N2CCN(Cc3cccc(F)c3)CC2)ccc1NS(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C28H27FN4O4S/c1-37-25-18-22(28(34)33-15-13-32(14-16-33)19-20-5-2-8-23(29)17-20)10-11-24(25)31-38(35,36)26-9-3-6-21-7-4-12-30-27(21)26/h2-12,17-18,31H,13-16,19H2,1H3
InChIKeyQGBMUNOHUCDPNB-UHFFFAOYSA-N
XLogP4.14
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.61
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide with MolForge

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Related Compounds

N-[2-methoxy-4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59634765
N-[4-[4-[(3,5-dichlorophenyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide
CID 67504938
N-[4-[4-[(3-fluoro-2-pyridinyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide
CID 67505105
N-[4-[4-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide
CID 134404664
N-[4-[4-[(2,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide
CID 67504817
N-[4-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]quinoline-8-sulfonamide
CID 67505065
N-[2-fluoro-4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 67505097
N-[4-(4-benzyl-1,4-diazepane-1-carbonyl)-2-fluorophenyl]quinoline-8-sulfonamide
CID 67504796
N-[2-methoxy-4-[4-(2-phenylpropyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 67505028
N-[4-[4-[(3,5-dichlorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]quinoline-8-sulfonamide
CID 59634800
N-[4-[4-[(3-hydroxy-4-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59635008
N-[4-[4-[[3-(cyclopentylmethoxy)-2-pyridinyl]methyl]piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide
CID 129042909

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide (CID 59635197) is N-[4-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide is COc1cc(C(=O)N2CCN(Cc3cccc(F)c3)CC2)ccc1NS(=O)(=O)c1cccc2cccnc12.
What is the InChIKey of N-[4-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide?
The InChIKey is QGBMUNOHUCDPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O4S/c1-37-25-18-22(28(34)33-15-13-32(14-16-33)19-20-5-2-8-23(29)17-20)10-11-24(25)31-38(35,36)26-9-3-6-21-7-4-12-30-27(21)26/h2-12,17-18,31H,13-16,19H2,1H3.
What are the key properties of N-[4-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide?
N-[4-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide has a molecular weight of 534.61 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 59635197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).