[4-[methyl-(4-methylphenyl)sulfonylamino]phenyl] thiophene-2-carboxylate

C19H17NO4S2 — CID 3384521

IUPAC[4-[methyl-(4-methylphenyl)sulfonylamino]phenyl] thiophene-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)c3cccs3)cc2)cc1
InChIInChI=1S/C19H17NO4S2/c1-14-5-11-17(12-6-14)26(22,23)20(2)15-7-9-16(10-8-15)24-19(21)18-4-3-13-25-18/h3-13H,1-2H3
InChIKeyNDASCDADIWRBCA-UHFFFAOYSA-N
MW387.48 g/mol
LogP4.10
Rot. Bonds5

About [4-[methyl-(4-methylphenyl)sulfonylamino]phenyl] thiophene-2-carboxylate

[4-[methyl-(4-methylphenyl)sulfonylamino]phenyl] thiophene-2-carboxylate (PubChem CID 3384521) has the molecular formula C19H17NO4S2 and a molecular weight of 387.48 g/mol. Its IUPAC name is [4-[methyl-(4-methylphenyl)sulfonylamino]phenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[4-[methyl-(4-methylphenyl)sulfonylamino]phenyl] thiophene-2-carboxylate
PubChem CID3384521
Molecular FormulaC19H17NO4S2
Molecular Weight387.48 g/mol
Exact Mass387.06
IUPAC Name[4-[methyl-(4-methylphenyl)sulfonylamino]phenyl] thiophene-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)c3cccs3)cc2)cc1
InChIInChI=1S/C19H17NO4S2/c1-14-5-11-17(12-6-14)26(22,23)20(2)15-7-9-16(10-8-15)24-19(21)18-4-3-13-25-18/h3-13H,1-2H3
InChIKeyNDASCDADIWRBCA-UHFFFAOYSA-N
XLogP4.10
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[methyl-(4-methylphenyl)sulfonylamino]phenyl] thiophene-2-carboxylate?
The IUPAC name of [4-[methyl-(4-methylphenyl)sulfonylamino]phenyl] thiophene-2-carboxylate (CID 3384521) is [4-[methyl-(4-methylphenyl)sulfonylamino]phenyl] thiophene-2-carboxylate.
What is the SMILES notation for [4-[methyl-(4-methylphenyl)sulfonylamino]phenyl] thiophene-2-carboxylate?
The canonical SMILES for [4-[methyl-(4-methylphenyl)sulfonylamino]phenyl] thiophene-2-carboxylate is Cc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)c3cccs3)cc2)cc1.
What is the InChIKey of [4-[methyl-(4-methylphenyl)sulfonylamino]phenyl] thiophene-2-carboxylate?
The InChIKey is NDASCDADIWRBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4S2/c1-14-5-11-17(12-6-14)26(22,23)20(2)15-7-9-16(10-8-15)24-19(21)18-4-3-13-25-18/h3-13H,1-2H3.
What are the key properties of [4-[methyl-(4-methylphenyl)sulfonylamino]phenyl] thiophene-2-carboxylate?
[4-[methyl-(4-methylphenyl)sulfonylamino]phenyl] thiophene-2-carboxylate has a molecular weight of 387.48 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[methyl-(4-methylphenyl)sulfonylamino]phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 3384521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).