[3-fluoro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(2-methoxy-3-pyridinyl)piperazin-1-yl]methanone

C27H25FN4O4S — CID 158767498

IUPAC[3-fluoro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(2-methoxy-3-pyridinyl)piperazin-1-yl]methanone
SMILESCOc1ncccc1N1CCN(C(=O)c2ccc(CS(=O)(=O)c3cccc4cccnc34)c(F)c2)CC1
InChIInChI=1S/C27H25FN4O4S/c1-36-26-23(7-4-12-30-26)31-13-15-32(16-14-31)27(33)20-9-10-21(22(28)17-20)18-37(34,35)24-8-2-5-19-6-3-11-29-25(19)24/h2-12,17H,13-16,18H2,1H3
InChIKeyIPLFVUSOJUAZTG-UHFFFAOYSA-N
MW520.59 g/mol
LogP3.71
Rot. Bonds6

About [3-fluoro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(2-methoxy-3-pyridinyl)piperazin-1-yl]methanone

[3-fluoro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(2-methoxy-3-pyridinyl)piperazin-1-yl]methanone (PubChem CID 158767498) has the molecular formula C27H25FN4O4S and a molecular weight of 520.59 g/mol. Its IUPAC name is [3-fluoro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(2-methoxy-3-pyridinyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-fluoro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(2-methoxy-3-pyridinyl)piperazin-1-yl]methanone
PubChem CID158767498
Molecular FormulaC27H25FN4O4S
Molecular Weight520.59 g/mol
Exact Mass520.16
IUPAC Name[3-fluoro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(2-methoxy-3-pyridinyl)piperazin-1-yl]methanone
SMILESCOc1ncccc1N1CCN(C(=O)c2ccc(CS(=O)(=O)c3cccc4cccnc34)c(F)c2)CC1
InChIInChI=1S/C27H25FN4O4S/c1-36-26-23(7-4-12-30-26)31-13-15-32(16-14-31)27(33)20-9-10-21(22(28)17-20)18-37(34,35)24-8-2-5-19-6-3-11-29-25(19)24/h2-12,17H,13-16,18H2,1H3
InChIKeyIPLFVUSOJUAZTG-UHFFFAOYSA-N
XLogP3.71
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.59
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [3-fluoro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(2-methoxy-3-pyridinyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

10,12-Difluoro-5-methoxy-8,8-dioxo-8lambda6-thia-4,7,15,19,25-pentazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one
CID 71041954
5-Methoxy-8,8-dioxo-8lambda6-thia-4,7,15,19,25-pentazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one
CID 71042022
N-[4-[[4-(2-methoxyphenyl)-1-piperazinyl]carbonyl]phenyl]-8-quinolinesulfonamide
CID 49854703
13-Methoxy-16,16-dioxo-16lambda6-thia-5,12,15,23-tetrazaheptacyclo[21.5.3.26,9.110,14.117,21.02,7.026,30]pentatriaconta-1(29),2(7),3,5,8,10(33),11,13,17,19,21(32),26(30),27,34-tetradecaen-22-one
CID 71041623
10,12-Difluoro-5-methoxy-8,8-dioxo-8lambda6-thia-4,7,15,25-tetrazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one
CID 71042023
20-Fluoro-5-methoxy-8,8-dioxo-8lambda6-thia-4,7,15,25-tetrazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one
CID 71472134
31-Fluoro-5-methoxy-8,8-dioxo-8lambda6-thia-4,7,15,25-tetrazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one
CID 71472135
N-[6-(4-hydroxy-4-phenylpiperidine-1-carbonyl)-2-methoxy-3-pyridinyl]quinoline-8-sulfonamide
CID 90447739
N-[4-[3-[(2-methoxy-3-pyridinyl)amino]azetidine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide
CID 57383091
[3-Fluoro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 59634768
[4-[(2,3-Difluorophenyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 59634770
[3-Methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone
CID 59634778

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(2-methoxy-3-pyridinyl)piperazin-1-yl]methanone?
The IUPAC name of [3-fluoro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(2-methoxy-3-pyridinyl)piperazin-1-yl]methanone (CID 158767498) is [3-fluoro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(2-methoxy-3-pyridinyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-fluoro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(2-methoxy-3-pyridinyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-fluoro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(2-methoxy-3-pyridinyl)piperazin-1-yl]methanone is COc1ncccc1N1CCN(C(=O)c2ccc(CS(=O)(=O)c3cccc4cccnc34)c(F)c2)CC1.
What is the InChIKey of [3-fluoro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(2-methoxy-3-pyridinyl)piperazin-1-yl]methanone?
The InChIKey is IPLFVUSOJUAZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O4S/c1-36-26-23(7-4-12-30-26)31-13-15-32(16-14-31)27(33)20-9-10-21(22(28)17-20)18-37(34,35)24-8-2-5-19-6-3-11-29-25(19)24/h2-12,17H,13-16,18H2,1H3.
What are the key properties of [3-fluoro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(2-methoxy-3-pyridinyl)piperazin-1-yl]methanone?
[3-fluoro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(2-methoxy-3-pyridinyl)piperazin-1-yl]methanone has a molecular weight of 520.59 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(2-methoxy-3-pyridinyl)piperazin-1-yl]methanone is sourced from PubChem (CID 158767498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).