ethyl 2-[[4-[2-[(E)-N'-(4-chlorophenyl)sulfonylcarbamimidoyl]-4-hydroxy-4-phenyl-3H-pyrazol-5-yl]phenoxy]methyl]benzoate

C32H29ClN4O6S — CID 25177040

IUPACethyl 2-[[4-[2-[(E)-N'-(4-chlorophenyl)sulfonylcarbamimidoyl]-4-hydroxy-4-phenyl-3H-pyrazol-5-yl]phenoxy]methyl]benzoate
SMILESCCOC(=O)c1ccccc1COc1ccc(C2=NN(/C(N)=N/S(=O)(=O)c3ccc(Cl)cc3)CC2(O)c2ccccc2)cc1
InChIInChI=1S/C32H29ClN4O6S/c1-2-42-30(38)28-11-7-6-8-23(28)20-43-26-16-12-22(13-17-26)29-32(39,24-9-4-3-5-10-24)21-37(35-29)31(34)36-44(40,41)27-18-14-25(33)15-19-27/h3-19,39H,2,20-21H2,1H3,(H2,34,36)
InChIKeyHHWPUARDUPKPAL-UHFFFAOYSA-N
MW633.13 g/mol
LogP4.71
Rot. Bonds9

About ethyl 2-[[4-[2-[(E)-N'-(4-chlorophenyl)sulfonylcarbamimidoyl]-4-hydroxy-4-phenyl-3H-pyrazol-5-yl]phenoxy]methyl]benzoate

ethyl 2-[[4-[2-[(E)-N'-(4-chlorophenyl)sulfonylcarbamimidoyl]-4-hydroxy-4-phenyl-3H-pyrazol-5-yl]phenoxy]methyl]benzoate (PubChem CID 25177040) has the molecular formula C32H29ClN4O6S and a molecular weight of 633.13 g/mol. Its IUPAC name is ethyl 2-[[4-[2-[(E)-N'-(4-chlorophenyl)sulfonylcarbamimidoyl]-4-hydroxy-4-phenyl-3H-pyrazol-5-yl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Nameethyl 2-[[4-[2-[(E)-N'-(4-chlorophenyl)sulfonylcarbamimidoyl]-4-hydroxy-4-phenyl-3H-pyrazol-5-yl]phenoxy]methyl]benzoate
PubChem CID25177040
Molecular FormulaC32H29ClN4O6S
Molecular Weight633.13 g/mol
Exact Mass632.15
IUPAC Nameethyl 2-[[4-[2-[(E)-N'-(4-chlorophenyl)sulfonylcarbamimidoyl]-4-hydroxy-4-phenyl-3H-pyrazol-5-yl]phenoxy]methyl]benzoate
SMILESCCOC(=O)c1ccccc1COc1ccc(C2=NN(/C(N)=N/S(=O)(=O)c3ccc(Cl)cc3)CC2(O)c2ccccc2)cc1
InChIInChI=1S/C32H29ClN4O6S/c1-2-42-30(38)28-11-7-6-8-23(28)20-43-26-16-12-22(13-17-26)29-32(39,24-9-4-3-5-10-24)21-37(35-29)31(34)36-44(40,41)27-18-14-25(33)15-19-27/h3-19,39H,2,20-21H2,1H3,(H2,34,36)
InChIKeyHHWPUARDUPKPAL-UHFFFAOYSA-N
XLogP4.71
TPSA143.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.13
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-(4-chlorophenyl)sulfonyl-4-hydroxy-4-phenyl-5-[4-(tetrazol-2-yl)phenyl]-3H-pyrazole-2-carboximidamide
CID 25176973
methyl (E)-4-[4-[2-[(E)-N'-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylcarbamimidoyl]-4-hydroxy-4-phenyl-3H-pyrazol-5-yl]phenoxy]but-2-enoate
CID 24865840
5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-N'-ethyl-4-hydroxy-4-phenyl-3H-pyrazole-2-carboximidamide
CID 11569861
ethyl 2-(phenoxymethyl)benzoate
CID 14674220
N-[C-[5-(4-chlorophenyl)-4-hydroxy-4-phenyl-3H-pyrazol-2-yl]-N-methylcarbonimidoyl]-3-[[2-(2H-tetrazol-5-yl)phenyl]methoxy]benzamide
CID 46834150
ethyl (Z)-4-[[5-(4-chlorophenyl)-2-[(E)-N-(4-chlorophenyl)sulfonyl-C-(2,4,6-trimethylphenyl)carbonimidoyl]-4-phenyl-3H-pyrazol-4-yl]oxy]but-2-enoate
CID 59293949
5-(4-chlorophenyl)-N'-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 23231127
N-(4-chlorophenyl)sulfonyl-4-hydroxy-5-[4-(methanesulfonamido)phenyl]-N'-methyl-4-phenyl-3H-pyrazole-2-carboximidamide
CID 46831253
ethyl N-[5-(4-chlorophenyl)-4-methyl-4-phenyl-3H-pyrazole-2-carbonyl]-N-[4-(trifluoromethoxy)phenyl]carbamate
CID 19852365
N'-[4-(azanylidyne(111C)methyl)phenyl]sulfonyl-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 25109915
(4R)-5-(4-chlorophenyl)-N'-(4-iodophenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 25107504
2-[(4-chlorophenoxy)methyl]-N'-hydroxybenzenecarboximidamide
CID 43185374

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[2-[(E)-N'-(4-chlorophenyl)sulfonylcarbamimidoyl]-4-hydroxy-4-phenyl-3H-pyrazol-5-yl]phenoxy]methyl]benzoate?
The IUPAC name of ethyl 2-[[4-[2-[(E)-N'-(4-chlorophenyl)sulfonylcarbamimidoyl]-4-hydroxy-4-phenyl-3H-pyrazol-5-yl]phenoxy]methyl]benzoate (CID 25177040) is ethyl 2-[[4-[2-[(E)-N'-(4-chlorophenyl)sulfonylcarbamimidoyl]-4-hydroxy-4-phenyl-3H-pyrazol-5-yl]phenoxy]methyl]benzoate.
What is the SMILES notation for ethyl 2-[[4-[2-[(E)-N'-(4-chlorophenyl)sulfonylcarbamimidoyl]-4-hydroxy-4-phenyl-3H-pyrazol-5-yl]phenoxy]methyl]benzoate?
The canonical SMILES for ethyl 2-[[4-[2-[(E)-N'-(4-chlorophenyl)sulfonylcarbamimidoyl]-4-hydroxy-4-phenyl-3H-pyrazol-5-yl]phenoxy]methyl]benzoate is CCOC(=O)c1ccccc1COc1ccc(C2=NN(/C(N)=N/S(=O)(=O)c3ccc(Cl)cc3)CC2(O)c2ccccc2)cc1.
What is the InChIKey of ethyl 2-[[4-[2-[(E)-N'-(4-chlorophenyl)sulfonylcarbamimidoyl]-4-hydroxy-4-phenyl-3H-pyrazol-5-yl]phenoxy]methyl]benzoate?
The InChIKey is HHWPUARDUPKPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClN4O6S/c1-2-42-30(38)28-11-7-6-8-23(28)20-43-26-16-12-22(13-17-26)29-32(39,24-9-4-3-5-10-24)21-37(35-29)31(34)36-44(40,41)27-18-14-25(33)15-19-27/h3-19,39H,2,20-21H2,1H3,(H2,34,36).
What are the key properties of ethyl 2-[[4-[2-[(E)-N'-(4-chlorophenyl)sulfonylcarbamimidoyl]-4-hydroxy-4-phenyl-3H-pyrazol-5-yl]phenoxy]methyl]benzoate?
ethyl 2-[[4-[2-[(E)-N'-(4-chlorophenyl)sulfonylcarbamimidoyl]-4-hydroxy-4-phenyl-3H-pyrazol-5-yl]phenoxy]methyl]benzoate has a molecular weight of 633.13 g/mol, XLogP of 4.71, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[2-[(E)-N'-(4-chlorophenyl)sulfonylcarbamimidoyl]-4-hydroxy-4-phenyl-3H-pyrazol-5-yl]phenoxy]methyl]benzoate is sourced from PubChem (CID 25177040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).