3-(4-fluorophenyl)-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]propanoic acid

C16H14FN3O5S — CID 45439311

IUPAC3-(4-fluorophenyl)-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]propanoic acid
SMILESO=C(O)CC(NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1)c1ccc(F)cc1
InChIInChI=1S/C16H14FN3O5S/c17-10-3-1-9(2-4-10)13(8-15(21)22)20-26(24,25)11-5-6-12-14(7-11)19-16(23)18-12/h1-7,13,20H,8H2,(H,21,22)(H2,18,19,23)
InChIKeyLWQTVVZSEPPIDX-UHFFFAOYSA-N
MW379.37 g/mol
LogP1.49
Rot. Bonds6

About 3-(4-fluorophenyl)-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]propanoic acid

3-(4-fluorophenyl)-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]propanoic acid (PubChem CID 45439311) has the molecular formula C16H14FN3O5S and a molecular weight of 379.37 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]propanoic acid
PubChem CID45439311
Molecular FormulaC16H14FN3O5S
Molecular Weight379.37 g/mol
Exact Mass379.06
IUPAC Name3-(4-fluorophenyl)-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]propanoic acid
SMILESO=C(O)CC(NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1)c1ccc(F)cc1
InChIInChI=1S/C16H14FN3O5S/c17-10-3-1-9(2-4-10)13(8-15(21)22)20-26(24,25)11-5-6-12-14(7-11)19-16(23)18-12/h1-7,13,20H,8H2,(H,21,22)(H2,18,19,23)
InChIKeyLWQTVVZSEPPIDX-UHFFFAOYSA-N
XLogP1.49
TPSA132.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 51.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]butanoic acid
CID 43405402
2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]-2-phenyl-N-propan-2-ylacetamide
CID 110626063
(3R)-3-(carbamoylamino)-3-(4-fluorophenyl)propanoic acid
CID 135070527
3-(benzenesulfonamido)-3-(4-propan-2-ylphenyl)propanoic acid
CID 5188493
3-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-(4-fluorophenyl)propanoic acid
CID 25040131
7-(4-fluorophenyl)-7-[(4-methylphenyl)sulfonylamino]heptanoic acid
CID 139616882
methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[(4-fluorophenyl)sulfonylamino]propanoate
CID 40917742
4-methyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pentanoic acid
CID 82118893
3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]propanoate
CID 2207002
(3S)-3-[(3,5-dichlorophenyl)sulfonylamino]-3-(4-methylphenyl)propanoic acid
CID 9267903
3-(2,3-dimethoxyphenyl)-3-[(4-fluorophenyl)sulfonylamino]propanoic acid
CID 3655460
4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pentanoic acid
CID 115420745

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]propanoic acid?
The IUPAC name of 3-(4-fluorophenyl)-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]propanoic acid (CID 45439311) is 3-(4-fluorophenyl)-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-(4-fluorophenyl)-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]propanoic acid is O=C(O)CC(NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1)c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]propanoic acid?
The InChIKey is LWQTVVZSEPPIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O5S/c17-10-3-1-9(2-4-10)13(8-15(21)22)20-26(24,25)11-5-6-12-14(7-11)19-16(23)18-12/h1-7,13,20H,8H2,(H,21,22)(H2,18,19,23).
What are the key properties of 3-(4-fluorophenyl)-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]propanoic acid?
3-(4-fluorophenyl)-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]propanoic acid has a molecular weight of 379.37 g/mol, XLogP of 1.49, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]propanoic acid is sourced from PubChem (CID 45439311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).