3-[(2,5-dichlorothiophen-3-yl)sulfonylamino]-3-(4-fluorophenyl)propanoic acid

C13H10Cl2FNO4S2 — CID 25047649

IUPAC3-[(2,5-dichlorothiophen-3-yl)sulfonylamino]-3-(4-fluorophenyl)propanoic acid
SMILESO=C(O)CC(NS(=O)(=O)c1cc(Cl)sc1Cl)c1ccc(F)cc1
InChIInChI=1S/C13H10Cl2FNO4S2/c14-11-6-10(13(15)22-11)23(20,21)17-9(5-12(18)19)7-1-3-8(16)4-2-7/h1-4,6,9,17H,5H2,(H,18,19)
InChIKeyJDDAOPIIWFZFHY-UHFFFAOYSA-N
MW398.26 g/mol
LogP3.69
Rot. Bonds6

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

3-[(2,5-dichlorothiophen-3-yl)sulfonylamino]-3-(4-fluorophenyl)propanoic acid (PubChem CID 25047649) has the molecular formula C13H10Cl2FNO4S2 and a molecular weight of 398.26 g/mol. Its IUPAC name is 3-[(2,5-dichlorothiophen-3-yl)sulfonylamino]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-[(2,5-dichlorothiophen-3-yl)sulfonylamino]-3-(4-fluorophenyl)propanoic acid
PubChem CID25047649
Molecular FormulaC13H10Cl2FNO4S2
Molecular Weight398.26 g/mol
Exact Mass396.94
IUPAC Name3-[(2,5-dichlorothiophen-3-yl)sulfonylamino]-3-(4-fluorophenyl)propanoic acid
SMILESO=C(O)CC(NS(=O)(=O)c1cc(Cl)sc1Cl)c1ccc(F)cc1
InChIInChI=1S/C13H10Cl2FNO4S2/c14-11-6-10(13(15)22-11)23(20,21)17-9(5-12(18)19)7-1-3-8(16)4-2-7/h1-4,6,9,17H,5H2,(H,18,19)
InChIKeyJDDAOPIIWFZFHY-UHFFFAOYSA-N
XLogP3.69
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.26
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dichlorothiophen-3-yl)sulfonylamino]-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of 3-[(2,5-dichlorothiophen-3-yl)sulfonylamino]-3-(4-fluorophenyl)propanoic acid (CID 25047649) is 3-[(2,5-dichlorothiophen-3-yl)sulfonylamino]-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for 3-[(2,5-dichlorothiophen-3-yl)sulfonylamino]-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for 3-[(2,5-dichlorothiophen-3-yl)sulfonylamino]-3-(4-fluorophenyl)propanoic acid is O=C(O)CC(NS(=O)(=O)c1cc(Cl)sc1Cl)c1ccc(F)cc1.
What is the InChIKey of 3-[(2,5-dichlorothiophen-3-yl)sulfonylamino]-3-(4-fluorophenyl)propanoic acid?
The InChIKey is JDDAOPIIWFZFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2FNO4S2/c14-11-6-10(13(15)22-11)23(20,21)17-9(5-12(18)19)7-1-3-8(16)4-2-7/h1-4,6,9,17H,5H2,(H,18,19).
What are the key properties of 3-[(2,5-dichlorothiophen-3-yl)sulfonylamino]-3-(4-fluorophenyl)propanoic acid?
3-[(2,5-dichlorothiophen-3-yl)sulfonylamino]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 398.26 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dichlorothiophen-3-yl)sulfonylamino]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 25047649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).