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

C27H23F3N4O3S — CID 155095377

IUPACN-[2-fluoro-4-[4-[fluoro-(2-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)c(F)c1)N1CCN(C(F)c2ccccc2F)CC1
InChIInChI=1S/C27H23F3N4O3S/c28-21-8-2-1-7-20(21)26(30)33-13-15-34(16-14-33)27(35)19-10-11-23(22(29)17-19)32-38(36,37)24-9-3-5-18-6-4-12-31-25(18)24/h1-12,17,26,32H,13-16H2
InChIKeyBXHRTRVSPWRPNQ-UHFFFAOYSA-N
MW540.57 g/mol
LogP4.74
Rot. Bonds6

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

N-[2-fluoro-4-[4-[fluoro-(2-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 155095377) has the molecular formula C27H23F3N4O3S and a molecular weight of 540.57 g/mol. Its IUPAC name is N-[2-fluoro-4-[4-[fluoro-(2-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[2-fluoro-4-[4-[fluoro-(2-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
PubChem CID155095377
Molecular FormulaC27H23F3N4O3S
Molecular Weight540.57 g/mol
Exact Mass540.14
IUPAC NameN-[2-fluoro-4-[4-[fluoro-(2-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)c(F)c1)N1CCN(C(F)c2ccccc2F)CC1
InChIInChI=1S/C27H23F3N4O3S/c28-21-8-2-1-7-20(21)26(30)33-13-15-34(16-14-33)27(35)19-10-11-23(22(29)17-19)32-38(36,37)24-9-3-5-18-6-4-12-31-25(18)24/h1-12,17,26,32H,13-16H2
InChIKeyBXHRTRVSPWRPNQ-UHFFFAOYSA-N
XLogP4.74
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.57
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-[1-(2-fluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 134404667
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-[4-[4-[(3,5-dichlorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]quinoline-8-sulfonamide
CID 59634800
N-[4-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]quinoline-8-sulfonamide
CID 67505065
N-[2-fluoro-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59635310
N-[2-fluoro-4-[4-[(2Z,4Z)-2-(methylideneamino)hexa-2,4-dienyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 134404549
N-[4-[4-[(3-fluoro-2-pyridinyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide
CID 67505105
N-[4-[4-(6-cyclopentyl-2-methoxy-3-pyridinyl)piperazine-1-carbonyl]-2-fluorophenyl]quinoline-8-sulfonamide
CID 129043044
cyclopentane;methyl 4-[4-(quinolin-8-ylsulfonylamino)-3-(trifluoromethoxy)benzoyl]piperazine-1-carboxylate
CID 174712671
N-[4-[4-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide
CID 134404664
N-[4-[4-[1-(3,4-difluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 134404592

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-[4-[fluoro-(2-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[2-fluoro-4-[4-[fluoro-(2-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 155095377) is N-[2-fluoro-4-[4-[fluoro-(2-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[2-fluoro-4-[4-[fluoro-(2-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[2-fluoro-4-[4-[fluoro-(2-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)c(F)c1)N1CCN(C(F)c2ccccc2F)CC1.
What is the InChIKey of N-[2-fluoro-4-[4-[fluoro-(2-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is BXHRTRVSPWRPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O3S/c28-21-8-2-1-7-20(21)26(30)33-13-15-34(16-14-33)27(35)19-10-11-23(22(29)17-19)32-38(36,37)24-9-3-5-18-6-4-12-31-25(18)24/h1-12,17,26,32H,13-16H2.
What are the key properties of N-[2-fluoro-4-[4-[fluoro-(2-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
N-[2-fluoro-4-[4-[fluoro-(2-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 540.57 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-4-[4-[fluoro-(2-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 155095377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).