3-[benzyl-(4-chloro-2-fluorophenyl)sulfonylamino]propanoic acid

C16H15ClFNO4S — CID 2443733

IUPAC3-[benzyl-(4-chloro-2-fluorophenyl)sulfonylamino]propanoic acid
SMILESO=C(O)CCN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C16H15ClFNO4S/c17-13-6-7-15(14(18)10-13)24(22,23)19(9-8-16(20)21)11-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,20,21)
InChIKeySQQTXJPOAPIBQF-UHFFFAOYSA-N
MW371.82 g/mol
LogP3.14
Rot. Bonds7

About 3-[benzyl-(4-chloro-2-fluorophenyl)sulfonylamino]propanoic acid

3-[benzyl-(4-chloro-2-fluorophenyl)sulfonylamino]propanoic acid (PubChem CID 2443733) has the molecular formula C16H15ClFNO4S and a molecular weight of 371.82 g/mol. Its IUPAC name is 3-[benzyl-(4-chloro-2-fluorophenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[benzyl-(4-chloro-2-fluorophenyl)sulfonylamino]propanoic acid
PubChem CID2443733
Molecular FormulaC16H15ClFNO4S
Molecular Weight371.82 g/mol
Exact Mass371.04
IUPAC Name3-[benzyl-(4-chloro-2-fluorophenyl)sulfonylamino]propanoic acid
SMILESO=C(O)CCN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C16H15ClFNO4S/c17-13-6-7-15(14(18)10-13)24(22,23)19(9-8-16(20)21)11-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,20,21)
InChIKeySQQTXJPOAPIBQF-UHFFFAOYSA-N
XLogP3.14
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-(4-chloro-2-fluorophenyl)sulfonylamino]propanoic acid?
The IUPAC name of 3-[benzyl-(4-chloro-2-fluorophenyl)sulfonylamino]propanoic acid (CID 2443733) is 3-[benzyl-(4-chloro-2-fluorophenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-[benzyl-(4-chloro-2-fluorophenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-[benzyl-(4-chloro-2-fluorophenyl)sulfonylamino]propanoic acid is O=C(O)CCN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1F.
What is the InChIKey of 3-[benzyl-(4-chloro-2-fluorophenyl)sulfonylamino]propanoic acid?
The InChIKey is SQQTXJPOAPIBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFNO4S/c17-13-6-7-15(14(18)10-13)24(22,23)19(9-8-16(20)21)11-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,20,21).
What are the key properties of 3-[benzyl-(4-chloro-2-fluorophenyl)sulfonylamino]propanoic acid?
3-[benzyl-(4-chloro-2-fluorophenyl)sulfonylamino]propanoic acid has a molecular weight of 371.82 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-(4-chloro-2-fluorophenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 2443733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).