amino 4-[3-[[2-(ethoxymethoxy)-6-methoxyphenyl]methoxymethyl]-5-(4-methylphenyl)pyrazol-1-yl]benzenesulfonate

C28H31N3O7S — CID 134410407

IUPACamino 4-[3-[[2-(ethoxymethoxy)-6-methoxyphenyl]methoxymethyl]-5-(4-methylphenyl)pyrazol-1-yl]benzenesulfonate
SMILESCCOCOc1cccc(OC)c1COCc1cc(-c2ccc(C)cc2)n(-c2ccc(S(=O)(=O)ON)cc2)n1
InChIInChI=1S/C28H31N3O7S/c1-4-35-19-37-28-7-5-6-27(34-3)25(28)18-36-17-22-16-26(21-10-8-20(2)9-11-21)31(30-22)23-12-14-24(15-13-23)39(32,33)38-29/h5-16H,4,17-19,29H2,1-3H3
InChIKeyJCIWVLUYXWLSBV-UHFFFAOYSA-N
MW553.64 g/mol
LogP4.52
Rot. Bonds13

About amino 4-[3-[[2-(ethoxymethoxy)-6-methoxyphenyl]methoxymethyl]-5-(4-methylphenyl)pyrazol-1-yl]benzenesulfonate

amino 4-[3-[[2-(ethoxymethoxy)-6-methoxyphenyl]methoxymethyl]-5-(4-methylphenyl)pyrazol-1-yl]benzenesulfonate (PubChem CID 134410407) has the molecular formula C28H31N3O7S and a molecular weight of 553.64 g/mol. Its IUPAC name is amino 4-[3-[[2-(ethoxymethoxy)-6-methoxyphenyl]methoxymethyl]-5-(4-methylphenyl)pyrazol-1-yl]benzenesulfonate.

Molecular Properties

Compound Nameamino 4-[3-[[2-(ethoxymethoxy)-6-methoxyphenyl]methoxymethyl]-5-(4-methylphenyl)pyrazol-1-yl]benzenesulfonate
PubChem CID134410407
Molecular FormulaC28H31N3O7S
Molecular Weight553.64 g/mol
Exact Mass553.19
IUPAC Nameamino 4-[3-[[2-(ethoxymethoxy)-6-methoxyphenyl]methoxymethyl]-5-(4-methylphenyl)pyrazol-1-yl]benzenesulfonate
SMILESCCOCOc1cccc(OC)c1COCc1cc(-c2ccc(C)cc2)n(-c2ccc(S(=O)(=O)ON)cc2)n1
InChIInChI=1S/C28H31N3O7S/c1-4-35-19-37-28-7-5-6-27(34-3)25(28)18-36-17-22-16-26(21-10-8-20(2)9-11-21)31(30-22)23-12-14-24(15-13-23)39(32,33)38-29/h5-16H,4,17-19,29H2,1-3H3
InChIKeyJCIWVLUYXWLSBV-UHFFFAOYSA-N
XLogP4.52
TPSA124.13 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.64
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of amino 4-[3-[[2-(ethoxymethoxy)-6-methoxyphenyl]methoxymethyl]-5-(4-methylphenyl)pyrazol-1-yl]benzenesulfonate?
The IUPAC name of amino 4-[3-[[2-(ethoxymethoxy)-6-methoxyphenyl]methoxymethyl]-5-(4-methylphenyl)pyrazol-1-yl]benzenesulfonate (CID 134410407) is amino 4-[3-[[2-(ethoxymethoxy)-6-methoxyphenyl]methoxymethyl]-5-(4-methylphenyl)pyrazol-1-yl]benzenesulfonate.
What is the SMILES notation for amino 4-[3-[[2-(ethoxymethoxy)-6-methoxyphenyl]methoxymethyl]-5-(4-methylphenyl)pyrazol-1-yl]benzenesulfonate?
The canonical SMILES for amino 4-[3-[[2-(ethoxymethoxy)-6-methoxyphenyl]methoxymethyl]-5-(4-methylphenyl)pyrazol-1-yl]benzenesulfonate is CCOCOc1cccc(OC)c1COCc1cc(-c2ccc(C)cc2)n(-c2ccc(S(=O)(=O)ON)cc2)n1.
What is the InChIKey of amino 4-[3-[[2-(ethoxymethoxy)-6-methoxyphenyl]methoxymethyl]-5-(4-methylphenyl)pyrazol-1-yl]benzenesulfonate?
The InChIKey is JCIWVLUYXWLSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O7S/c1-4-35-19-37-28-7-5-6-27(34-3)25(28)18-36-17-22-16-26(21-10-8-20(2)9-11-21)31(30-22)23-12-14-24(15-13-23)39(32,33)38-29/h5-16H,4,17-19,29H2,1-3H3.
What are the key properties of amino 4-[3-[[2-(ethoxymethoxy)-6-methoxyphenyl]methoxymethyl]-5-(4-methylphenyl)pyrazol-1-yl]benzenesulfonate?
amino 4-[3-[[2-(ethoxymethoxy)-6-methoxyphenyl]methoxymethyl]-5-(4-methylphenyl)pyrazol-1-yl]benzenesulfonate has a molecular weight of 553.64 g/mol, XLogP of 4.52, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for amino 4-[3-[[2-(ethoxymethoxy)-6-methoxyphenyl]methoxymethyl]-5-(4-methylphenyl)pyrazol-1-yl]benzenesulfonate is sourced from PubChem (CID 134410407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).