2-[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-methylpropanoyl]amino]phenyl]sulfonylbenzoic acid

C17H13ClF3NO5S — CID 142647932

IUPAC2-[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-methylpropanoyl]amino]phenyl]sulfonylbenzoic acid
SMILESC[C@H](C(=O)Nc1ccc(S(=O)(=O)c2ccccc2C(=O)O)cc1Cl)C(F)(F)F
InChIInChI=1S/C17H13ClF3NO5S/c1-9(17(19,20)21)15(23)22-13-7-6-10(8-12(13)18)28(26,27)14-5-3-2-4-11(14)16(24)25/h2-9H,1H3,(H,22,23)(H,24,25)/t9-/m1/s1
InChIKeySVKUXLKJMNKYAS-SECBINFHSA-N
MW435.81 g/mol
LogP4.01
Rot. Bonds5

About 2-[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-methylpropanoyl]amino]phenyl]sulfonylbenzoic acid

2-[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-methylpropanoyl]amino]phenyl]sulfonylbenzoic acid (PubChem CID 142647932) has the molecular formula C17H13ClF3NO5S and a molecular weight of 435.81 g/mol. Its IUPAC name is 2-[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-methylpropanoyl]amino]phenyl]sulfonylbenzoic acid.

Molecular Properties

Compound Name2-[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-methylpropanoyl]amino]phenyl]sulfonylbenzoic acid
PubChem CID142647932
Molecular FormulaC17H13ClF3NO5S
Molecular Weight435.81 g/mol
Exact Mass435.02
IUPAC Name2-[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-methylpropanoyl]amino]phenyl]sulfonylbenzoic acid
SMILESC[C@H](C(=O)Nc1ccc(S(=O)(=O)c2ccccc2C(=O)O)cc1Cl)C(F)(F)F
InChIInChI=1S/C17H13ClF3NO5S/c1-9(17(19,20)21)15(23)22-13-7-6-10(8-12(13)18)28(26,27)14-5-3-2-4-11(14)16(24)25/h2-9H,1H3,(H,22,23)(H,24,25)/t9-/m1/s1
InChIKeySVKUXLKJMNKYAS-SECBINFHSA-N
XLogP4.01
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.81
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-methylpropanoyl]amino]phenyl]sulfonylbenzoic acid?
The IUPAC name of 2-[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-methylpropanoyl]amino]phenyl]sulfonylbenzoic acid (CID 142647932) is 2-[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-methylpropanoyl]amino]phenyl]sulfonylbenzoic acid.
What is the SMILES notation for 2-[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-methylpropanoyl]amino]phenyl]sulfonylbenzoic acid?
The canonical SMILES for 2-[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-methylpropanoyl]amino]phenyl]sulfonylbenzoic acid is C[C@H](C(=O)Nc1ccc(S(=O)(=O)c2ccccc2C(=O)O)cc1Cl)C(F)(F)F.
What is the InChIKey of 2-[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-methylpropanoyl]amino]phenyl]sulfonylbenzoic acid?
The InChIKey is SVKUXLKJMNKYAS-SECBINFHSA-N. The full InChI is InChI=1S/C17H13ClF3NO5S/c1-9(17(19,20)21)15(23)22-13-7-6-10(8-12(13)18)28(26,27)14-5-3-2-4-11(14)16(24)25/h2-9H,1H3,(H,22,23)(H,24,25)/t9-/m1/s1.
What are the key properties of 2-[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-methylpropanoyl]amino]phenyl]sulfonylbenzoic acid?
2-[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-methylpropanoyl]amino]phenyl]sulfonylbenzoic acid has a molecular weight of 435.81 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-methylpropanoyl]amino]phenyl]sulfonylbenzoic acid is sourced from PubChem (CID 142647932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).