N-[4-[4-[(3-ethenyl-5-fluorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]-5,6-dihydroquinoline-8-sulfonamide

C29H28F2N4O3S — CID 155111967

IUPACN-[4-[4-[(3-ethenyl-5-fluorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]-5,6-dihydroquinoline-8-sulfonamide
SMILESC=Cc1cc(F)cc(CN2CCN(C(=O)c3ccc(NS(=O)(=O)C4=CCCc5cccnc54)c(F)c3)CC2)c1
InChIInChI=1S/C29H28F2N4O3S/c1-2-20-15-21(17-24(30)16-20)19-34-11-13-35(14-12-34)29(36)23-8-9-26(25(31)18-23)33-39(37,38)27-7-3-5-22-6-4-10-32-28(22)27/h2,4,6-10,15-18,33H,1,3,5,11-14,19H2
InChIKeyPPKLWPZKUQQOPW-UHFFFAOYSA-N
MW550.63 g/mol
LogP4.69
Rot. Bonds7

About N-[4-[4-[(3-ethenyl-5-fluorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]-5,6-dihydroquinoline-8-sulfonamide

N-[4-[4-[(3-ethenyl-5-fluorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]-5,6-dihydroquinoline-8-sulfonamide (PubChem CID 155111967) has the molecular formula C29H28F2N4O3S and a molecular weight of 550.63 g/mol. Its IUPAC name is N-[4-[4-[(3-ethenyl-5-fluorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]-5,6-dihydroquinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-[(3-ethenyl-5-fluorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]-5,6-dihydroquinoline-8-sulfonamide
PubChem CID155111967
Molecular FormulaC29H28F2N4O3S
Molecular Weight550.63 g/mol
Exact Mass550.19
IUPAC NameN-[4-[4-[(3-ethenyl-5-fluorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]-5,6-dihydroquinoline-8-sulfonamide
SMILESC=Cc1cc(F)cc(CN2CCN(C(=O)c3ccc(NS(=O)(=O)C4=CCCc5cccnc54)c(F)c3)CC2)c1
InChIInChI=1S/C29H28F2N4O3S/c1-2-20-15-21(17-24(30)16-20)19-34-11-13-35(14-12-34)29(36)23-8-9-26(25(31)18-23)33-39(37,38)27-7-3-5-22-6-4-10-32-28(22)27/h2,4,6-10,15-18,33H,1,3,5,11-14,19H2
InChIKeyPPKLWPZKUQQOPW-UHFFFAOYSA-N
XLogP4.69
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.63
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[4-[4-[(3-ethenyl-5-fluorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]-5,6-dihydroquinoline-8-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-fluoro-4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 67505097
N-[4-[4-[(3,5-dichlorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]quinoline-8-sulfonamide
CID 59634800
N-[4-(4-benzyl-1,4-diazepane-1-carbonyl)-2-fluorophenyl]quinoline-8-sulfonamide
CID 67504796
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-[4-[4-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide
CID 134404664
N-[4-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide
CID 59635197
N-[2-fluoro-4-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]-7,8-dihydroquinoline-8-sulfonamide
CID 129043327
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-[(2,4-difluorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzenesulfonamide
CID 139381660
N-[4-[4-[(3-fluoro-2-pyridinyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide
CID 67505105
[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-[3-fluoro-4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 121290744

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(3-ethenyl-5-fluorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]-5,6-dihydroquinoline-8-sulfonamide?
The IUPAC name of N-[4-[4-[(3-ethenyl-5-fluorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]-5,6-dihydroquinoline-8-sulfonamide (CID 155111967) is N-[4-[4-[(3-ethenyl-5-fluorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]-5,6-dihydroquinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[4-[(3-ethenyl-5-fluorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]-5,6-dihydroquinoline-8-sulfonamide?
The canonical SMILES for N-[4-[4-[(3-ethenyl-5-fluorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]-5,6-dihydroquinoline-8-sulfonamide is C=Cc1cc(F)cc(CN2CCN(C(=O)c3ccc(NS(=O)(=O)C4=CCCc5cccnc54)c(F)c3)CC2)c1.
What is the InChIKey of N-[4-[4-[(3-ethenyl-5-fluorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]-5,6-dihydroquinoline-8-sulfonamide?
The InChIKey is PPKLWPZKUQQOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N4O3S/c1-2-20-15-21(17-24(30)16-20)19-34-11-13-35(14-12-34)29(36)23-8-9-26(25(31)18-23)33-39(37,38)27-7-3-5-22-6-4-10-32-28(22)27/h2,4,6-10,15-18,33H,1,3,5,11-14,19H2.
What are the key properties of N-[4-[4-[(3-ethenyl-5-fluorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]-5,6-dihydroquinoline-8-sulfonamide?
N-[4-[4-[(3-ethenyl-5-fluorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]-5,6-dihydroquinoline-8-sulfonamide has a molecular weight of 550.63 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(3-ethenyl-5-fluorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]-5,6-dihydroquinoline-8-sulfonamide is sourced from PubChem (CID 155111967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).