(2-amino-4-methoxy-5-methylphenyl) 4-methylbenzenesulfonate;[2-(3,5-dimethylpyrazol-1-yl)-4-methoxy-5-methylphenyl] 4-methylbenzenesulfonate

C35H39N3O8S2 — CID 159980328

IUPAC(2-amino-4-methoxy-5-methylphenyl) 4-methylbenzenesulfonate;[2-(3,5-dimethylpyrazol-1-yl)-4-methoxy-5-methylphenyl] 4-methylbenzenesulfonate
SMILESCOc1cc(-n2nc(C)cc2C)c(OS(=O)(=O)c2ccc(C)cc2)cc1C.COc1cc(N)c(OS(=O)(=O)c2ccc(C)cc2)cc1C
InChIInChI=1S/C20H22N2O4S.C15H17NO4S/c1-13-6-8-17(9-7-13)27(23,24)26-20-10-14(2)19(25-5)12-18(20)22-16(4)11-15(3)21-22;1-10-4-6-12(7-5-10)21(17,18)20-15-8-11(2)14(19-3)9-13(15)16/h6-12H,1-5H3;4-9H,16H2,1-3H3
InChIKeyOFRIEHJEBRVQKU-UHFFFAOYSA-N
MW693.84 g/mol
LogP6.54
Rot. Bonds9

About (2-amino-4-methoxy-5-methylphenyl) 4-methylbenzenesulfonate;[2-(3,5-dimethylpyrazol-1-yl)-4-methoxy-5-methylphenyl] 4-methylbenzenesulfonate

(2-amino-4-methoxy-5-methylphenyl) 4-methylbenzenesulfonate;[2-(3,5-dimethylpyrazol-1-yl)-4-methoxy-5-methylphenyl] 4-methylbenzenesulfonate (PubChem CID 159980328) has the molecular formula C35H39N3O8S2 and a molecular weight of 693.84 g/mol. Its IUPAC name is (2-amino-4-methoxy-5-methylphenyl) 4-methylbenzenesulfonate;[2-(3,5-dimethylpyrazol-1-yl)-4-methoxy-5-methylphenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2-amino-4-methoxy-5-methylphenyl) 4-methylbenzenesulfonate;[2-(3,5-dimethylpyrazol-1-yl)-4-methoxy-5-methylphenyl] 4-methylbenzenesulfonate
PubChem CID159980328
Molecular FormulaC35H39N3O8S2
Molecular Weight693.84 g/mol
Exact Mass693.22
IUPAC Name(2-amino-4-methoxy-5-methylphenyl) 4-methylbenzenesulfonate;[2-(3,5-dimethylpyrazol-1-yl)-4-methoxy-5-methylphenyl] 4-methylbenzenesulfonate
SMILESCOc1cc(-n2nc(C)cc2C)c(OS(=O)(=O)c2ccc(C)cc2)cc1C.COc1cc(N)c(OS(=O)(=O)c2ccc(C)cc2)cc1C
InChIInChI=1S/C20H22N2O4S.C15H17NO4S/c1-13-6-8-17(9-7-13)27(23,24)26-20-10-14(2)19(25-5)12-18(20)22-16(4)11-15(3)21-22;1-10-4-6-12(7-5-10)21(17,18)20-15-8-11(2)14(19-3)9-13(15)16/h6-12H,1-5H3;4-9H,16H2,1-3H3
InChIKeyOFRIEHJEBRVQKU-UHFFFAOYSA-N
XLogP6.54
TPSA149.04 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500693.84
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-amino-4-methoxy-5-methylphenyl) 4-methylbenzenesulfonate;[2-(3,5-dimethylpyrazol-1-yl)-4-methoxy-5-methylphenyl] 4-methylbenzenesulfonate?
The IUPAC name of (2-amino-4-methoxy-5-methylphenyl) 4-methylbenzenesulfonate;[2-(3,5-dimethylpyrazol-1-yl)-4-methoxy-5-methylphenyl] 4-methylbenzenesulfonate (CID 159980328) is (2-amino-4-methoxy-5-methylphenyl) 4-methylbenzenesulfonate;[2-(3,5-dimethylpyrazol-1-yl)-4-methoxy-5-methylphenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for (2-amino-4-methoxy-5-methylphenyl) 4-methylbenzenesulfonate;[2-(3,5-dimethylpyrazol-1-yl)-4-methoxy-5-methylphenyl] 4-methylbenzenesulfonate?
The canonical SMILES for (2-amino-4-methoxy-5-methylphenyl) 4-methylbenzenesulfonate;[2-(3,5-dimethylpyrazol-1-yl)-4-methoxy-5-methylphenyl] 4-methylbenzenesulfonate is COc1cc(-n2nc(C)cc2C)c(OS(=O)(=O)c2ccc(C)cc2)cc1C.COc1cc(N)c(OS(=O)(=O)c2ccc(C)cc2)cc1C.
What is the InChIKey of (2-amino-4-methoxy-5-methylphenyl) 4-methylbenzenesulfonate;[2-(3,5-dimethylpyrazol-1-yl)-4-methoxy-5-methylphenyl] 4-methylbenzenesulfonate?
The InChIKey is OFRIEHJEBRVQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S.C15H17NO4S/c1-13-6-8-17(9-7-13)27(23,24)26-20-10-14(2)19(25-5)12-18(20)22-16(4)11-15(3)21-22;1-10-4-6-12(7-5-10)21(17,18)20-15-8-11(2)14(19-3)9-13(15)16/h6-12H,1-5H3;4-9H,16H2,1-3H3.
What are the key properties of (2-amino-4-methoxy-5-methylphenyl) 4-methylbenzenesulfonate;[2-(3,5-dimethylpyrazol-1-yl)-4-methoxy-5-methylphenyl] 4-methylbenzenesulfonate?
(2-amino-4-methoxy-5-methylphenyl) 4-methylbenzenesulfonate;[2-(3,5-dimethylpyrazol-1-yl)-4-methoxy-5-methylphenyl] 4-methylbenzenesulfonate has a molecular weight of 693.84 g/mol, XLogP of 6.54, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4-methoxy-5-methylphenyl) 4-methylbenzenesulfonate;[2-(3,5-dimethylpyrazol-1-yl)-4-methoxy-5-methylphenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 159980328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).