3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate

C18H16F3N3O5S — CID 16519820

IUPAC3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate
SMILESO=C(CNS(=O)(=O)c1ccc(F)c(F)c1F)OCCCn1c(=O)[nH]c2ccccc21
InChIInChI=1S/C18H16F3N3O5S/c19-11-6-7-14(17(21)16(11)20)30(27,28)22-10-15(25)29-9-3-8-24-13-5-2-1-4-12(13)23-18(24)26/h1-2,4-7,22H,3,8-10H2,(H,23,26)
InChIKeyCDUFILATZNEGMP-UHFFFAOYSA-N
MW443.40 g/mol
LogP1.66
Rot. Bonds8

About 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate

3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate (PubChem CID 16519820) has the molecular formula C18H16F3N3O5S and a molecular weight of 443.40 g/mol. Its IUPAC name is 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate
PubChem CID16519820
Molecular FormulaC18H16F3N3O5S
Molecular Weight443.40 g/mol
Exact Mass443.08
IUPAC Name3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate
SMILESO=C(CNS(=O)(=O)c1ccc(F)c(F)c1F)OCCCn1c(=O)[nH]c2ccccc21
InChIInChI=1S/C18H16F3N3O5S/c19-11-6-7-14(17(21)16(11)20)30(27,28)22-10-15(25)29-9-3-8-24-13-5-2-1-4-12(13)23-18(24)26/h1-2,4-7,22H,3,8-10H2,(H,23,26)
InChIKeyCDUFILATZNEGMP-UHFFFAOYSA-N
XLogP1.66
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.40
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

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3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-hydroxybenzoate
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3-[3-(4-aminophenoxy)propyl]-1H-benzimidazol-2-one
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3-(2-oxo-3H-benzimidazol-1-yl)propyl 2,3-dimethylbenzoate
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Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate?
The IUPAC name of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate (CID 16519820) is 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate.
What is the SMILES notation for 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate?
The canonical SMILES for 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate is O=C(CNS(=O)(=O)c1ccc(F)c(F)c1F)OCCCn1c(=O)[nH]c2ccccc21.
What is the InChIKey of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate?
The InChIKey is CDUFILATZNEGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O5S/c19-11-6-7-14(17(21)16(11)20)30(27,28)22-10-15(25)29-9-3-8-24-13-5-2-1-4-12(13)23-18(24)26/h1-2,4-7,22H,3,8-10H2,(H,23,26).
What are the key properties of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate?
3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate has a molecular weight of 443.40 g/mol, XLogP of 1.66, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate is sourced from PubChem (CID 16519820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).