N-[4-[4-[(3,5-dichlorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]quinoline-8-sulfonamide

C27H23Cl2FN4O3S — CID 59634800

IUPACN-[4-[4-[(3,5-dichlorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]quinoline-8-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)c(F)c1)N1CCN(Cc2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C27H23Cl2FN4O3S/c28-21-13-18(14-22(29)16-21)17-33-9-11-34(12-10-33)27(35)20-6-7-24(23(30)15-20)32-38(36,37)25-5-1-3-19-4-2-8-31-26(19)25/h1-8,13-16,32H,9-12,17H2
InChIKeyCMTLBLDPKNEMDW-UHFFFAOYSA-N
MW573.48 g/mol
LogP5.44
Rot. Bonds6

About N-[4-[4-[(3,5-dichlorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]quinoline-8-sulfonamide

N-[4-[4-[(3,5-dichlorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]quinoline-8-sulfonamide (PubChem CID 59634800) has the molecular formula C27H23Cl2FN4O3S and a molecular weight of 573.48 g/mol. Its IUPAC name is N-[4-[4-[(3,5-dichlorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-[(3,5-dichlorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]quinoline-8-sulfonamide
PubChem CID59634800
Molecular FormulaC27H23Cl2FN4O3S
Molecular Weight573.48 g/mol
Exact Mass572.09
IUPAC NameN-[4-[4-[(3,5-dichlorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]quinoline-8-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)c(F)c1)N1CCN(Cc2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C27H23Cl2FN4O3S/c28-21-13-18(14-22(29)16-21)17-33-9-11-34(12-10-33)27(35)20-6-7-24(23(30)15-20)32-38(36,37)25-5-1-3-19-4-2-8-31-26(19)25/h1-8,13-16,32H,9-12,17H2
InChIKeyCMTLBLDPKNEMDW-UHFFFAOYSA-N
XLogP5.44
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.48
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-fluoro-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59635310
N-[4-[4-[(3,5-dichlorophenyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide
CID 67504938
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-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide
CID 134404664
N-[2-methoxy-4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59634765
N-[4-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide
CID 59635197
N-[4-[4-[(3-fluoro-2-pyridinyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide
CID 67505105
N-[2-fluoro-4-[4-[fluoro-(2-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 155095377
N-[4-[4-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59634885

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(3,5-dichlorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[4-[(3,5-dichlorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]quinoline-8-sulfonamide (CID 59634800) is N-[4-[4-[(3,5-dichlorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[4-[(3,5-dichlorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[4-[(3,5-dichlorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]quinoline-8-sulfonamide is O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)c(F)c1)N1CCN(Cc2cc(Cl)cc(Cl)c2)CC1.
What is the InChIKey of N-[4-[4-[(3,5-dichlorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]quinoline-8-sulfonamide?
The InChIKey is CMTLBLDPKNEMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2FN4O3S/c28-21-13-18(14-22(29)16-21)17-33-9-11-34(12-10-33)27(35)20-6-7-24(23(30)15-20)32-38(36,37)25-5-1-3-19-4-2-8-31-26(19)25/h1-8,13-16,32H,9-12,17H2.
What are the key properties of N-[4-[4-[(3,5-dichlorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]quinoline-8-sulfonamide?
N-[4-[4-[(3,5-dichlorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]quinoline-8-sulfonamide has a molecular weight of 573.48 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(3,5-dichlorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 59634800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).