methyl 3-[(2-bromo-4-tert-butylphenyl)sulfonyl-(methoxymethyl)amino]thiophene-2-carboxylate

C18H22BrNO5S2 — CID 59180400

IUPACmethyl 3-[(2-bromo-4-tert-butylphenyl)sulfonyl-(methoxymethyl)amino]thiophene-2-carboxylate
SMILESCOCN(c1ccsc1C(=O)OC)S(=O)(=O)c1ccc(C(C)(C)C)cc1Br
InChIInChI=1S/C18H22BrNO5S2/c1-18(2,3)12-6-7-15(13(19)10-12)27(22,23)20(11-24-4)14-8-9-26-16(14)17(21)25-5/h6-10H,11H2,1-5H3
InChIKeyFITGLZRRTRAPOC-UHFFFAOYSA-N
MW476.41 g/mol
LogP4.39
Rot. Bonds6

About methyl 3-[(2-bromo-4-tert-butylphenyl)sulfonyl-(methoxymethyl)amino]thiophene-2-carboxylate

methyl 3-[(2-bromo-4-tert-butylphenyl)sulfonyl-(methoxymethyl)amino]thiophene-2-carboxylate (PubChem CID 59180400) has the molecular formula C18H22BrNO5S2 and a molecular weight of 476.41 g/mol. Its IUPAC name is methyl 3-[(2-bromo-4-tert-butylphenyl)sulfonyl-(methoxymethyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2-bromo-4-tert-butylphenyl)sulfonyl-(methoxymethyl)amino]thiophene-2-carboxylate
PubChem CID59180400
Molecular FormulaC18H22BrNO5S2
Molecular Weight476.41 g/mol
Exact Mass475.01
IUPAC Namemethyl 3-[(2-bromo-4-tert-butylphenyl)sulfonyl-(methoxymethyl)amino]thiophene-2-carboxylate
SMILESCOCN(c1ccsc1C(=O)OC)S(=O)(=O)c1ccc(C(C)(C)C)cc1Br
InChIInChI=1S/C18H22BrNO5S2/c1-18(2,3)12-6-7-15(13(19)10-12)27(22,23)20(11-24-4)14-8-9-26-16(14)17(21)25-5/h6-10H,11H2,1-5H3
InChIKeyFITGLZRRTRAPOC-UHFFFAOYSA-N
XLogP4.39
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.41
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-bromo-4-tert-butylphenyl)sulfonyl-(methoxymethyl)amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(2-bromo-4-tert-butylphenyl)sulfonyl-(methoxymethyl)amino]thiophene-2-carboxylate (CID 59180400) is methyl 3-[(2-bromo-4-tert-butylphenyl)sulfonyl-(methoxymethyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(2-bromo-4-tert-butylphenyl)sulfonyl-(methoxymethyl)amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(2-bromo-4-tert-butylphenyl)sulfonyl-(methoxymethyl)amino]thiophene-2-carboxylate is COCN(c1ccsc1C(=O)OC)S(=O)(=O)c1ccc(C(C)(C)C)cc1Br.
What is the InChIKey of methyl 3-[(2-bromo-4-tert-butylphenyl)sulfonyl-(methoxymethyl)amino]thiophene-2-carboxylate?
The InChIKey is FITGLZRRTRAPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO5S2/c1-18(2,3)12-6-7-15(13(19)10-12)27(22,23)20(11-24-4)14-8-9-26-16(14)17(21)25-5/h6-10H,11H2,1-5H3.
What are the key properties of methyl 3-[(2-bromo-4-tert-butylphenyl)sulfonyl-(methoxymethyl)amino]thiophene-2-carboxylate?
methyl 3-[(2-bromo-4-tert-butylphenyl)sulfonyl-(methoxymethyl)amino]thiophene-2-carboxylate has a molecular weight of 476.41 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-bromo-4-tert-butylphenyl)sulfonyl-(methoxymethyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 59180400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).