[4-(2-methoxyphenyl)piperazin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone

C29H29N3O4S — CID 59635303

IUPAC[4-(2-methoxyphenyl)piperazin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)c2ccc(CS(=O)(=O)c3cccc4cccnc34)c(C)c2)CC1
InChIInChI=1S/C29H29N3O4S/c1-21-19-23(29(33)32-17-15-31(16-18-32)25-9-3-4-10-26(25)36-2)12-13-24(21)20-37(34,35)27-11-5-7-22-8-6-14-30-28(22)27/h3-14,19H,15-18,20H2,1-2H3
InChIKeyXGROBDGNDZXLBY-UHFFFAOYSA-N
MW515.64 g/mol
LogP4.49
Rot. Bonds6

About [4-(2-methoxyphenyl)piperazin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone

[4-(2-methoxyphenyl)piperazin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone (PubChem CID 59635303) has the molecular formula C29H29N3O4S and a molecular weight of 515.64 g/mol. Its IUPAC name is [4-(2-methoxyphenyl)piperazin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(2-methoxyphenyl)piperazin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
PubChem CID59635303
Molecular FormulaC29H29N3O4S
Molecular Weight515.64 g/mol
Exact Mass515.19
IUPAC Name[4-(2-methoxyphenyl)piperazin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)c2ccc(CS(=O)(=O)c3cccc4cccnc34)c(C)c2)CC1
InChIInChI=1S/C29H29N3O4S/c1-21-19-23(29(33)32-17-15-31(16-18-32)25-9-3-4-10-26(25)36-2)12-13-24(21)20-37(34,35)27-11-5-7-22-8-6-14-30-28(22)27/h3-14,19H,15-18,20H2,1-2H3
InChIKeyXGROBDGNDZXLBY-UHFFFAOYSA-N
XLogP4.49
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.64
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-[6-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]benzamide
CID 164615855
N-(2-methoxyphenyl)-4-[(8-quinolinylsulfonyl)amino]benzamide
CID 1294684
[2-(3,4-Dimethylphenyl)quinolin-4-yl][4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 1221882
[2-(Quinoline-4-carbonylamino)phenyl] 4-methoxybenzenesulfonate
CID 44290592
N-[4-[3-(2-methoxyanilino)azetidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 57382791
N-[4-[3-(2-methoxyanilino)azetidine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide
CID 57382792
N-[4-[3-(2-methoxy-N-methylanilino)azetidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 57382832
N-(4-methoxyphenyl)-N-quinolin-8-ylsulfonylbenzamide
CID 993440
Quinolin-8-yl-[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-1-yl]methanone
CID 53235100
[4-[(2,3-Difluorophenyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 59634770

Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxyphenyl)piperazin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
The IUPAC name of [4-(2-methoxyphenyl)piperazin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone (CID 59635303) is [4-(2-methoxyphenyl)piperazin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone.
What is the SMILES notation for [4-(2-methoxyphenyl)piperazin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
The canonical SMILES for [4-(2-methoxyphenyl)piperazin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone is COc1ccccc1N1CCN(C(=O)c2ccc(CS(=O)(=O)c3cccc4cccnc34)c(C)c2)CC1.
What is the InChIKey of [4-(2-methoxyphenyl)piperazin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
The InChIKey is XGROBDGNDZXLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O4S/c1-21-19-23(29(33)32-17-15-31(16-18-32)25-9-3-4-10-26(25)36-2)12-13-24(21)20-37(34,35)27-11-5-7-22-8-6-14-30-28(22)27/h3-14,19H,15-18,20H2,1-2H3.
What are the key properties of [4-(2-methoxyphenyl)piperazin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
[4-(2-methoxyphenyl)piperazin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone has a molecular weight of 515.64 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxyphenyl)piperazin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone is sourced from PubChem (CID 59635303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).