(4R)-4-[[(4-bromophenyl)sulfonylamino]methyl]-5,5,5-trifluoropentanoic acid

C12H13BrF3NO4S — CID 2046645

IUPAC(4R)-4-[[(4-bromophenyl)sulfonylamino]methyl]-5,5,5-trifluoropentanoic acid
SMILESO=C(O)CCC(CNS(=O)(=O)c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C12H13BrF3NO4S/c13-9-2-4-10(5-3-9)22(20,21)17-7-8(12(14,15)16)1-6-11(18)19/h2-5,8,17H,1,6-7H2,(H,18,19)
InChIKeyYLZFALKKSHKCRR-UHFFFAOYSA-N
MW404.20 g/mol
LogP2.77
Rot. Bonds7

About (4R)-4-[[(4-bromophenyl)sulfonylamino]methyl]-5,5,5-trifluoropentanoic acid

(4R)-4-[[(4-bromophenyl)sulfonylamino]methyl]-5,5,5-trifluoropentanoic acid (PubChem CID 2046645) has the molecular formula C12H13BrF3NO4S and a molecular weight of 404.20 g/mol. Its IUPAC name is (4R)-4-[[(4-bromophenyl)sulfonylamino]methyl]-5,5,5-trifluoropentanoic acid.

Molecular Properties

Compound Name(4R)-4-[[(4-bromophenyl)sulfonylamino]methyl]-5,5,5-trifluoropentanoic acid
PubChem CID2046645
Molecular FormulaC12H13BrF3NO4S
Molecular Weight404.20 g/mol
Exact Mass402.97
IUPAC Name(4R)-4-[[(4-bromophenyl)sulfonylamino]methyl]-5,5,5-trifluoropentanoic acid
SMILESO=C(O)CCC(CNS(=O)(=O)c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C12H13BrF3NO4S/c13-9-2-4-10(5-3-9)22(20,21)17-7-8(12(14,15)16)1-6-11(18)19/h2-5,8,17H,1,6-7H2,(H,18,19)
InChIKeyYLZFALKKSHKCRR-UHFFFAOYSA-N
XLogP2.77
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.20
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[(4-bromophenyl)sulfonylamino]methyl]-5,5,5-trifluoropentanoic acid?
The IUPAC name of (4R)-4-[[(4-bromophenyl)sulfonylamino]methyl]-5,5,5-trifluoropentanoic acid (CID 2046645) is (4R)-4-[[(4-bromophenyl)sulfonylamino]methyl]-5,5,5-trifluoropentanoic acid.
What is the SMILES notation for (4R)-4-[[(4-bromophenyl)sulfonylamino]methyl]-5,5,5-trifluoropentanoic acid?
The canonical SMILES for (4R)-4-[[(4-bromophenyl)sulfonylamino]methyl]-5,5,5-trifluoropentanoic acid is O=C(O)CCC(CNS(=O)(=O)c1ccc(Br)cc1)C(F)(F)F.
What is the InChIKey of (4R)-4-[[(4-bromophenyl)sulfonylamino]methyl]-5,5,5-trifluoropentanoic acid?
The InChIKey is YLZFALKKSHKCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NO4S/c13-9-2-4-10(5-3-9)22(20,21)17-7-8(12(14,15)16)1-6-11(18)19/h2-5,8,17H,1,6-7H2,(H,18,19).
What are the key properties of (4R)-4-[[(4-bromophenyl)sulfonylamino]methyl]-5,5,5-trifluoropentanoic acid?
(4R)-4-[[(4-bromophenyl)sulfonylamino]methyl]-5,5,5-trifluoropentanoic acid has a molecular weight of 404.20 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[[(4-bromophenyl)sulfonylamino]methyl]-5,5,5-trifluoropentanoic acid is sourced from PubChem (CID 2046645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).