methyl 3-[[2-[[(4-fluorophenyl)sulfonylamino]-methylamino]acetyl]amino]thiophene-2-carboxylate

C15H16FN3O5S2 — CID 3520283

IUPACmethyl 3-[[2-[[(4-fluorophenyl)sulfonylamino]-methylamino]acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CN(C)NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C15H16FN3O5S2/c1-19(18-26(22,23)11-5-3-10(16)4-6-11)9-13(20)17-12-7-8-25-14(12)15(21)24-2/h3-8,18H,9H2,1-2H3,(H,17,20)
InChIKeyQAPBOAQTXBHLSN-UHFFFAOYSA-N
MW401.44 g/mol
LogP1.44
Rot. Bonds7

About methyl 3-[[2-[[(4-fluorophenyl)sulfonylamino]-methylamino]acetyl]amino]thiophene-2-carboxylate

methyl 3-[[2-[[(4-fluorophenyl)sulfonylamino]-methylamino]acetyl]amino]thiophene-2-carboxylate (PubChem CID 3520283) has the molecular formula C15H16FN3O5S2 and a molecular weight of 401.44 g/mol. Its IUPAC name is methyl 3-[[2-[[(4-fluorophenyl)sulfonylamino]-methylamino]acetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[[(4-fluorophenyl)sulfonylamino]-methylamino]acetyl]amino]thiophene-2-carboxylate
PubChem CID3520283
Molecular FormulaC15H16FN3O5S2
Molecular Weight401.44 g/mol
Exact Mass401.05
IUPAC Namemethyl 3-[[2-[[(4-fluorophenyl)sulfonylamino]-methylamino]acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CN(C)NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C15H16FN3O5S2/c1-19(18-26(22,23)11-5-3-10(16)4-6-11)9-13(20)17-12-7-8-25-14(12)15(21)24-2/h3-8,18H,9H2,1-2H3,(H,17,20)
InChIKeyQAPBOAQTXBHLSN-UHFFFAOYSA-N
XLogP1.44
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[[(4-fluorophenyl)sulfonylamino]-methylamino]acetyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-[[(4-fluorophenyl)sulfonylamino]-methylamino]acetyl]amino]thiophene-2-carboxylate (CID 3520283) is methyl 3-[[2-[[(4-fluorophenyl)sulfonylamino]-methylamino]acetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-[[(4-fluorophenyl)sulfonylamino]-methylamino]acetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-[[(4-fluorophenyl)sulfonylamino]-methylamino]acetyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)CN(C)NS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of methyl 3-[[2-[[(4-fluorophenyl)sulfonylamino]-methylamino]acetyl]amino]thiophene-2-carboxylate?
The InChIKey is QAPBOAQTXBHLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O5S2/c1-19(18-26(22,23)11-5-3-10(16)4-6-11)9-13(20)17-12-7-8-25-14(12)15(21)24-2/h3-8,18H,9H2,1-2H3,(H,17,20).
What are the key properties of methyl 3-[[2-[[(4-fluorophenyl)sulfonylamino]-methylamino]acetyl]amino]thiophene-2-carboxylate?
methyl 3-[[2-[[(4-fluorophenyl)sulfonylamino]-methylamino]acetyl]amino]thiophene-2-carboxylate has a molecular weight of 401.44 g/mol, XLogP of 1.44, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[[(4-fluorophenyl)sulfonylamino]-methylamino]acetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 3520283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).