(3S)-3-[(5-chloro-2,4-difluorophenyl)sulfonylamino]pentanoic acid

C11H12ClF2NO4S — CID 166294778

IUPAC(3S)-3-[(5-chloro-2,4-difluorophenyl)sulfonylamino]pentanoic acid
SMILESCC[C@@H](CC(=O)O)NS(=O)(=O)c1cc(Cl)c(F)cc1F
InChIInChI=1S/C11H12ClF2NO4S/c1-2-6(3-11(16)17)15-20(18,19)10-4-7(12)8(13)5-9(10)14/h4-6,15H,2-3H2,1H3,(H,16,17)/t6-/m0/s1
InChIKeyALJIMWWBMVVVLF-LURJTMIESA-N
MW327.74 g/mol
LogP2.15
Rot. Bonds6

About (3S)-3-[(5-chloro-2,4-difluorophenyl)sulfonylamino]pentanoic acid

(3S)-3-[(5-chloro-2,4-difluorophenyl)sulfonylamino]pentanoic acid (PubChem CID 166294778) has the molecular formula C11H12ClF2NO4S and a molecular weight of 327.74 g/mol. Its IUPAC name is (3S)-3-[(5-chloro-2,4-difluorophenyl)sulfonylamino]pentanoic acid.

Molecular Properties

Compound Name(3S)-3-[(5-chloro-2,4-difluorophenyl)sulfonylamino]pentanoic acid
PubChem CID166294778
Molecular FormulaC11H12ClF2NO4S
Molecular Weight327.74 g/mol
Exact Mass327.01
IUPAC Name(3S)-3-[(5-chloro-2,4-difluorophenyl)sulfonylamino]pentanoic acid
SMILESCC[C@@H](CC(=O)O)NS(=O)(=O)c1cc(Cl)c(F)cc1F
InChIInChI=1S/C11H12ClF2NO4S/c1-2-6(3-11(16)17)15-20(18,19)10-4-7(12)8(13)5-9(10)14/h4-6,15H,2-3H2,1H3,(H,16,17)/t6-/m0/s1
InChIKeyALJIMWWBMVVVLF-LURJTMIESA-N
XLogP2.15
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.74
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(5-chloro-2,4-difluorophenyl)sulfonylamino]pentanoic acid?
The IUPAC name of (3S)-3-[(5-chloro-2,4-difluorophenyl)sulfonylamino]pentanoic acid (CID 166294778) is (3S)-3-[(5-chloro-2,4-difluorophenyl)sulfonylamino]pentanoic acid.
What is the SMILES notation for (3S)-3-[(5-chloro-2,4-difluorophenyl)sulfonylamino]pentanoic acid?
The canonical SMILES for (3S)-3-[(5-chloro-2,4-difluorophenyl)sulfonylamino]pentanoic acid is CC[C@@H](CC(=O)O)NS(=O)(=O)c1cc(Cl)c(F)cc1F.
What is the InChIKey of (3S)-3-[(5-chloro-2,4-difluorophenyl)sulfonylamino]pentanoic acid?
The InChIKey is ALJIMWWBMVVVLF-LURJTMIESA-N. The full InChI is InChI=1S/C11H12ClF2NO4S/c1-2-6(3-11(16)17)15-20(18,19)10-4-7(12)8(13)5-9(10)14/h4-6,15H,2-3H2,1H3,(H,16,17)/t6-/m0/s1.
What are the key properties of (3S)-3-[(5-chloro-2,4-difluorophenyl)sulfonylamino]pentanoic acid?
(3S)-3-[(5-chloro-2,4-difluorophenyl)sulfonylamino]pentanoic acid has a molecular weight of 327.74 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(5-chloro-2,4-difluorophenyl)sulfonylamino]pentanoic acid is sourced from PubChem (CID 166294778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).