N-[4-[4-[1-(3,4-difluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

C28H26F2N4O3S — CID 134404592

IUPACN-[4-[4-[1-(3,4-difluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESCC(c1ccc(F)c(F)c1)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIInChI=1S/C28H26F2N4O3S/c1-19(22-9-12-24(29)25(30)18-22)33-14-16-34(17-15-33)28(35)21-7-10-23(11-8-21)32-38(36,37)26-6-2-4-20-5-3-13-31-27(20)26/h2-13,18-19,32H,14-17H2,1H3
InChIKeyPEFNFDLCQSCVMQ-UHFFFAOYSA-N
MW536.60 g/mol
LogP4.83
Rot. Bonds6

About N-[4-[4-[1-(3,4-difluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

N-[4-[4-[1-(3,4-difluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 134404592) has the molecular formula C28H26F2N4O3S and a molecular weight of 536.60 g/mol. Its IUPAC name is N-[4-[4-[1-(3,4-difluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-[1-(3,4-difluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
PubChem CID134404592
Molecular FormulaC28H26F2N4O3S
Molecular Weight536.60 g/mol
Exact Mass536.17
IUPAC NameN-[4-[4-[1-(3,4-difluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESCC(c1ccc(F)c(F)c1)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIInChI=1S/C28H26F2N4O3S/c1-19(22-9-12-24(29)25(30)18-22)33-14-16-34(17-15-33)28(35)21-7-10-23(11-8-21)32-38(36,37)26-6-2-4-20-5-3-13-31-27(20)26/h2-13,18-19,32H,14-17H2,1H3
InChIKeyPEFNFDLCQSCVMQ-UHFFFAOYSA-N
XLogP4.83
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.60
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[4-[1-(2-fluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 134404667
N-[4-[4-[1-(4-chloro-3-fluorophenyl)ethyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 76527192
4-amino-2-quinolin-8-yl-N-[4-[4-[1-(2,3,4-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 151856740
N-[4-[4-(2-fluoro-3-iodobenzoyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 163609644
N-[4-[4-[2-(2,3,6-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 70980507
N-[4-[4-(2,4-dichlorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59634934
N-[4-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59635075
bis(N-[4-(piperazin-4-ium-1-carbonyl)phenyl]quinoline-8-sulfonamide);sulfate;trihydrate
CID 169133059
acetic acid;N-[4-[4-(2,4-dichlorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 162304803
N-[4-[4-[(2,6-difluorophenyl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 90418920
N-[4-[4-(2-ethylphenyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59635273
(3-chlorophenyl) 4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate
CID 59634873

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[1-(3,4-difluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[4-[1-(3,4-difluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 134404592) is N-[4-[4-[1-(3,4-difluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[4-[1-(3,4-difluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[4-[1-(3,4-difluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is CC(c1ccc(F)c(F)c1)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1.
What is the InChIKey of N-[4-[4-[1-(3,4-difluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is PEFNFDLCQSCVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N4O3S/c1-19(22-9-12-24(29)25(30)18-22)33-14-16-34(17-15-33)28(35)21-7-10-23(11-8-21)32-38(36,37)26-6-2-4-20-5-3-13-31-27(20)26/h2-13,18-19,32H,14-17H2,1H3.
What are the key properties of N-[4-[4-[1-(3,4-difluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
N-[4-[4-[1-(3,4-difluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 536.60 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[1-(3,4-difluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 134404592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).