N-[2-fluoro-4-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]-7,8-dihydroquinoline-8-sulfonamide

C28H29FN4O3S — CID 129043327

IUPACN-[2-fluoro-4-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]-7,8-dihydroquinoline-8-sulfonamide
SMILESCc1ccc(CN2CCN(C(=O)c3ccc(NS(=O)(=O)C4CC=Cc5cccnc54)c(F)c3)CC2)cc1
InChIInChI=1S/C28H29FN4O3S/c1-20-7-9-21(10-8-20)19-32-14-16-33(17-15-32)28(34)23-11-12-25(24(29)18-23)31-37(35,36)26-6-2-4-22-5-3-13-30-27(22)26/h2-5,7-13,18,26,31H,6,14-17,19H2,1H3
InChIKeyAJWGOEBPLUMQTK-UHFFFAOYSA-N
MW520.63 g/mol
LogP4.39
Rot. Bonds6

About N-[2-fluoro-4-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]-7,8-dihydroquinoline-8-sulfonamide

N-[2-fluoro-4-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]-7,8-dihydroquinoline-8-sulfonamide (PubChem CID 129043327) has the molecular formula C28H29FN4O3S and a molecular weight of 520.63 g/mol. Its IUPAC name is N-[2-fluoro-4-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]-7,8-dihydroquinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[2-fluoro-4-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]-7,8-dihydroquinoline-8-sulfonamide
PubChem CID129043327
Molecular FormulaC28H29FN4O3S
Molecular Weight520.63 g/mol
Exact Mass520.19
IUPAC NameN-[2-fluoro-4-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]-7,8-dihydroquinoline-8-sulfonamide
SMILESCc1ccc(CN2CCN(C(=O)c3ccc(NS(=O)(=O)C4CC=Cc5cccnc54)c(F)c3)CC2)cc1
InChIInChI=1S/C28H29FN4O3S/c1-20-7-9-21(10-8-20)19-32-14-16-33(17-15-32)28(34)23-11-12-25(24(29)18-23)31-37(35,36)26-6-2-4-22-5-3-13-30-27(22)26/h2-5,7-13,18,26,31H,6,14-17,19H2,1H3
InChIKeyAJWGOEBPLUMQTK-UHFFFAOYSA-N
XLogP4.39
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-fluoro-4-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]-7,8-dihydroquinoline-8-sulfonamide with MolForge

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Related Compounds

N-[2-fluoro-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59635310
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
1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-pyridin-2-ylurea
CID 44512329
[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]carbamic acid
CID 91099351
(4-methylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 35856605
[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[3-fluoro-4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 121290739
N-[4-[4-[(3-ethenyl-5-fluorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]-5,6-dihydroquinoline-8-sulfonamide
CID 155111967
(3-chlorophenyl)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone
CID 873489
N-[5-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-methylphenyl]methanesulfonamide
CID 55685272

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]-7,8-dihydroquinoline-8-sulfonamide?
The IUPAC name of N-[2-fluoro-4-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]-7,8-dihydroquinoline-8-sulfonamide (CID 129043327) is N-[2-fluoro-4-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]-7,8-dihydroquinoline-8-sulfonamide.
What is the SMILES notation for N-[2-fluoro-4-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]-7,8-dihydroquinoline-8-sulfonamide?
The canonical SMILES for N-[2-fluoro-4-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]-7,8-dihydroquinoline-8-sulfonamide is Cc1ccc(CN2CCN(C(=O)c3ccc(NS(=O)(=O)C4CC=Cc5cccnc54)c(F)c3)CC2)cc1.
What is the InChIKey of N-[2-fluoro-4-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]-7,8-dihydroquinoline-8-sulfonamide?
The InChIKey is AJWGOEBPLUMQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O3S/c1-20-7-9-21(10-8-20)19-32-14-16-33(17-15-32)28(34)23-11-12-25(24(29)18-23)31-37(35,36)26-6-2-4-22-5-3-13-30-27(22)26/h2-5,7-13,18,26,31H,6,14-17,19H2,1H3.
What are the key properties of N-[2-fluoro-4-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]-7,8-dihydroquinoline-8-sulfonamide?
N-[2-fluoro-4-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]-7,8-dihydroquinoline-8-sulfonamide has a molecular weight of 520.63 g/mol, XLogP of 4.39, 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-[(4-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]-7,8-dihydroquinoline-8-sulfonamide is sourced from PubChem (CID 129043327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).