(2S)-2-[(2,6-difluorophenyl)sulfonylamino]-3-methylbutanoic acid

C11H13F2NO4S — CID 61136251

IUPAC(2S)-2-[(2,6-difluorophenyl)sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1c(F)cccc1F)C(=O)O
InChIInChI=1S/C11H13F2NO4S/c1-6(2)9(11(15)16)14-19(17,18)10-7(12)4-3-5-8(10)13/h3-6,9,14H,1-2H3,(H,15,16)/t9-/m0/s1
InChIKeyPWJKNXONDMMVEM-VIFPVBQESA-N
MW293.29 g/mol
LogP1.35
Rot. Bonds5

About (2S)-2-[(2,6-difluorophenyl)sulfonylamino]-3-methylbutanoic acid

(2S)-2-[(2,6-difluorophenyl)sulfonylamino]-3-methylbutanoic acid (PubChem CID 61136251) has the molecular formula C11H13F2NO4S and a molecular weight of 293.29 g/mol. Its IUPAC name is (2S)-2-[(2,6-difluorophenyl)sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-difluorophenyl)sulfonylamino]-3-methylbutanoic acid
PubChem CID61136251
Molecular FormulaC11H13F2NO4S
Molecular Weight293.29 g/mol
Exact Mass293.05
IUPAC Name(2S)-2-[(2,6-difluorophenyl)sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1c(F)cccc1F)C(=O)O
InChIInChI=1S/C11H13F2NO4S/c1-6(2)9(11(15)16)14-19(17,18)10-7(12)4-3-5-8(10)13/h3-6,9,14H,1-2H3,(H,15,16)/t9-/m0/s1
InChIKeyPWJKNXONDMMVEM-VIFPVBQESA-N
XLogP1.35
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-difluorophenyl)sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(2,6-difluorophenyl)sulfonylamino]-3-methylbutanoic acid (CID 61136251) is (2S)-2-[(2,6-difluorophenyl)sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-difluorophenyl)sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(2,6-difluorophenyl)sulfonylamino]-3-methylbutanoic acid is CC(C)[C@H](NS(=O)(=O)c1c(F)cccc1F)C(=O)O.
What is the InChIKey of (2S)-2-[(2,6-difluorophenyl)sulfonylamino]-3-methylbutanoic acid?
The InChIKey is PWJKNXONDMMVEM-VIFPVBQESA-N. The full InChI is InChI=1S/C11H13F2NO4S/c1-6(2)9(11(15)16)14-19(17,18)10-7(12)4-3-5-8(10)13/h3-6,9,14H,1-2H3,(H,15,16)/t9-/m0/s1.
What are the key properties of (2S)-2-[(2,6-difluorophenyl)sulfonylamino]-3-methylbutanoic acid?
(2S)-2-[(2,6-difluorophenyl)sulfonylamino]-3-methylbutanoic acid has a molecular weight of 293.29 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-difluorophenyl)sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 61136251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).