methyl 3-[(4-fluorophenyl)sulfonylamino]-5-[(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)methyl]benzoate

C23H22FN3O6S — CID 42170807

IUPACmethyl 3-[(4-fluorophenyl)sulfonylamino]-5-[(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)methyl]benzoate
SMILESCOC(=O)c1cc(CNC(=O)c2noc3c2CCCC3)cc(NS(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C23H22FN3O6S/c1-32-23(29)15-10-14(13-25-22(28)21-19-4-2-3-5-20(19)33-26-21)11-17(12-15)27-34(30,31)18-8-6-16(24)7-9-18/h6-12,27H,2-5,13H2,1H3,(H,25,28)
InChIKeyYCCTZMWPCUKDJS-UHFFFAOYSA-N
MW487.51 g/mol
LogP3.21
Rot. Bonds7

About methyl 3-[(4-fluorophenyl)sulfonylamino]-5-[(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)methyl]benzoate

methyl 3-[(4-fluorophenyl)sulfonylamino]-5-[(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)methyl]benzoate (PubChem CID 42170807) has the molecular formula C23H22FN3O6S and a molecular weight of 487.51 g/mol. Its IUPAC name is methyl 3-[(4-fluorophenyl)sulfonylamino]-5-[(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(4-fluorophenyl)sulfonylamino]-5-[(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)methyl]benzoate
PubChem CID42170807
Molecular FormulaC23H22FN3O6S
Molecular Weight487.51 g/mol
Exact Mass487.12
IUPAC Namemethyl 3-[(4-fluorophenyl)sulfonylamino]-5-[(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)methyl]benzoate
SMILESCOC(=O)c1cc(CNC(=O)c2noc3c2CCCC3)cc(NS(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C23H22FN3O6S/c1-32-23(29)15-10-14(13-25-22(28)21-19-4-2-3-5-20(19)33-26-21)11-17(12-15)27-34(30,31)18-8-6-16(24)7-9-18/h6-12,27H,2-5,13H2,1H3,(H,25,28)
InChIKeyYCCTZMWPCUKDJS-UHFFFAOYSA-N
XLogP3.21
TPSA127.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 3-[(4-fluorophenyl)sulfonylamino]-5-[(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-fluorophenyl)sulfonylamino]-5-[(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)methyl]benzoate?
The IUPAC name of methyl 3-[(4-fluorophenyl)sulfonylamino]-5-[(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)methyl]benzoate (CID 42170807) is methyl 3-[(4-fluorophenyl)sulfonylamino]-5-[(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)methyl]benzoate.
What is the SMILES notation for methyl 3-[(4-fluorophenyl)sulfonylamino]-5-[(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)methyl]benzoate?
The canonical SMILES for methyl 3-[(4-fluorophenyl)sulfonylamino]-5-[(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)methyl]benzoate is COC(=O)c1cc(CNC(=O)c2noc3c2CCCC3)cc(NS(=O)(=O)c2ccc(F)cc2)c1.
What is the InChIKey of methyl 3-[(4-fluorophenyl)sulfonylamino]-5-[(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)methyl]benzoate?
The InChIKey is YCCTZMWPCUKDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O6S/c1-32-23(29)15-10-14(13-25-22(28)21-19-4-2-3-5-20(19)33-26-21)11-17(12-15)27-34(30,31)18-8-6-16(24)7-9-18/h6-12,27H,2-5,13H2,1H3,(H,25,28).
What are the key properties of methyl 3-[(4-fluorophenyl)sulfonylamino]-5-[(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)methyl]benzoate?
methyl 3-[(4-fluorophenyl)sulfonylamino]-5-[(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)methyl]benzoate has a molecular weight of 487.51 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-fluorophenyl)sulfonylamino]-5-[(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)methyl]benzoate is sourced from PubChem (CID 42170807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).