[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 3-[(2-methoxyphenyl)sulfamoyl]benzoate

C27H29N3O7S — CID 24981910

IUPAC[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 3-[(2-methoxyphenyl)sulfamoyl]benzoate
SMILESCOc1ccc(N2CCN(C(=O)COC(=O)c3cccc(S(=O)(=O)Nc4ccccc4OC)c3)CC2)cc1
InChIInChI=1S/C27H29N3O7S/c1-35-22-12-10-21(11-13-22)29-14-16-30(17-15-29)26(31)19-37-27(32)20-6-5-7-23(18-20)38(33,34)28-24-8-3-4-9-25(24)36-2/h3-13,18,28H,14-17,19H2,1-2H3
InChIKeyGYIDJLFNIAMIDW-UHFFFAOYSA-N
MW539.61 g/mol
LogP3.01
Rot. Bonds9

About [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 3-[(2-methoxyphenyl)sulfamoyl]benzoate

[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 3-[(2-methoxyphenyl)sulfamoyl]benzoate (PubChem CID 24981910) has the molecular formula C27H29N3O7S and a molecular weight of 539.61 g/mol. Its IUPAC name is [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 3-[(2-methoxyphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 3-[(2-methoxyphenyl)sulfamoyl]benzoate
PubChem CID24981910
Molecular FormulaC27H29N3O7S
Molecular Weight539.61 g/mol
Exact Mass539.17
IUPAC Name[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 3-[(2-methoxyphenyl)sulfamoyl]benzoate
SMILESCOc1ccc(N2CCN(C(=O)COC(=O)c3cccc(S(=O)(=O)Nc4ccccc4OC)c3)CC2)cc1
InChIInChI=1S/C27H29N3O7S/c1-35-22-12-10-21(11-13-22)29-14-16-30(17-15-29)26(31)19-37-27(32)20-6-5-7-23(18-20)38(33,34)28-24-8-3-4-9-25(24)36-2/h3-13,18,28H,14-17,19H2,1-2H3
InChIKeyGYIDJLFNIAMIDW-UHFFFAOYSA-N
XLogP3.01
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.61
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxyphenyl)-4-[(2-methoxyphenyl)-methylsulfamoyl]benzamide
CID 2083341
3-(Benzyl(2-methoxyphenyl)sulfamoyl)benzoic acid
CID 2396426
2-[6-[4-(2-Methoxyphenyl)piperazin-1-yl]hexyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 155554326
4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 2106114
N-(2-ethoxyphenyl)-6-morpholin-4-ylsulfonyl-2-oxo-1H-quinoline-4-carboxamide
CID 2463208
[3-(2,3-Dihydroindol-1-ylsulfonyl)phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 2492468
Ethyl 2-[[2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetyl]amino]benzoate
CID 2513657
[2-(3,4-Dimethoxyanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 4853782
T5247935
CID 5216904
3-[4-(4-hydroxyphenyl)piperazine-1-carbonyl]-N-(2-methoxyphenyl)-4-methylbenzenesulfonamide;hydrochloride
CID 16239406
N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4-[(2-methoxyphenyl)sulfamoyl]benzamide
CID 42601204
4-(dimethylsulfamoyl)-N-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]benzamide
CID 1277944

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 3-[(2-methoxyphenyl)sulfamoyl]benzoate?
The IUPAC name of [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 3-[(2-methoxyphenyl)sulfamoyl]benzoate (CID 24981910) is [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 3-[(2-methoxyphenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 3-[(2-methoxyphenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 3-[(2-methoxyphenyl)sulfamoyl]benzoate is COc1ccc(N2CCN(C(=O)COC(=O)c3cccc(S(=O)(=O)Nc4ccccc4OC)c3)CC2)cc1.
What is the InChIKey of [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 3-[(2-methoxyphenyl)sulfamoyl]benzoate?
The InChIKey is GYIDJLFNIAMIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O7S/c1-35-22-12-10-21(11-13-22)29-14-16-30(17-15-29)26(31)19-37-27(32)20-6-5-7-23(18-20)38(33,34)28-24-8-3-4-9-25(24)36-2/h3-13,18,28H,14-17,19H2,1-2H3.
What are the key properties of [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 3-[(2-methoxyphenyl)sulfamoyl]benzoate?
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 3-[(2-methoxyphenyl)sulfamoyl]benzoate has a molecular weight of 539.61 g/mol, XLogP of 3.01, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 3-[(2-methoxyphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 24981910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).