[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone

C29H28FN3O4S — CID 59634895

IUPAC[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
SMILESCOc1cc(CS(=O)(=O)c2cccc3cccnc23)ccc1C(=O)N1CCN(Cc2ccccc2F)CC1
InChIInChI=1S/C29H28FN3O4S/c1-37-26-18-21(20-38(35,36)27-10-4-7-22-8-5-13-31-28(22)27)11-12-24(26)29(34)33-16-14-32(15-17-33)19-23-6-2-3-9-25(23)30/h2-13,18H,14-17,19-20H2,1H3
InChIKeyAZLLGLGLCTXMDY-UHFFFAOYSA-N
MW533.63 g/mol
LogP4.31
Rot. Bonds7

About [4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone

[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone (PubChem CID 59634895) has the molecular formula C29H28FN3O4S and a molecular weight of 533.63 g/mol. Its IUPAC name is [4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
PubChem CID59634895
Molecular FormulaC29H28FN3O4S
Molecular Weight533.63 g/mol
Exact Mass533.18
IUPAC Name[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
SMILESCOc1cc(CS(=O)(=O)c2cccc3cccnc23)ccc1C(=O)N1CCN(Cc2ccccc2F)CC1
InChIInChI=1S/C29H28FN3O4S/c1-37-26-18-21(20-38(35,36)27-10-4-7-22-8-5-13-31-28(22)27)11-12-24(26)29(34)33-16-14-32(15-17-33)19-23-6-2-3-9-25(23)30/h2-13,18H,14-17,19-20H2,1H3
InChIKeyAZLLGLGLCTXMDY-UHFFFAOYSA-N
XLogP4.31
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.63
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone with MolForge

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Related Compounds

N-[4-[4-hydroxy-4-[(3-methoxyphenyl)methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 86297697
N-[4-[4-hydroxy-4-[(2-methoxyphenyl)methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 86297892
N-[4-(4-benzyl-4-hydroxypiperidine-1-carbonyl)-3-methoxyphenyl]quinoline-8-sulfonamide
CID 90419093
N-[4-[4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 90447564
N-(4-methoxyphenyl)-N-quinolin-8-ylsulfonylbenzamide
CID 993440
6-Fluoro-4-(4-methoxybenzenesulfonyl)-3-(4-methylpiperidine-1-carbonyl)quinoline
CID 45500849
N-[4-[4-(5-fluoropyridine-2-carbonyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide
CID 49854596
N-[4-[4-(2-fluoro-3-methoxybenzoyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide
CID 49854705
Quinolin-8-yl-[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-1-yl]methanone
CID 53235100
N-[4-[4-(3-fluoropyridine-4-carbonyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide
CID 59634767
[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 [4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
The IUPAC name of [4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone (CID 59634895) is [4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone.
What is the SMILES notation for [4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
The canonical SMILES for [4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone is COc1cc(CS(=O)(=O)c2cccc3cccnc23)ccc1C(=O)N1CCN(Cc2ccccc2F)CC1.
What is the InChIKey of [4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
The InChIKey is AZLLGLGLCTXMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O4S/c1-37-26-18-21(20-38(35,36)27-10-4-7-22-8-5-13-31-28(22)27)11-12-24(26)29(34)33-16-14-32(15-17-33)19-23-6-2-3-9-25(23)30/h2-13,18H,14-17,19-20H2,1H3.
What are the key properties of [4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone has a molecular weight of 533.63 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone is sourced from PubChem (CID 59634895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).