(2S)-2-(1-benzofuran-2-ylsulfonylamino)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]propanamide

C19H16ClF3N2O4S — CID 122686041

IUPAC(2S)-2-(1-benzofuran-2-ylsulfonylamino)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]propanamide
SMILESC[C@H](NS(=O)(=O)c1cc2ccccc2o1)C(=O)NCc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C19H16ClF3N2O4S/c1-11(25-30(27,28)17-9-12-4-2-3-5-16(12)29-17)18(26)24-10-13-8-14(19(21,22)23)6-7-15(13)20/h2-9,11,25H,10H2,1H3,(H,24,26)/t11-/m0/s1
InChIKeyHPRLAGLRIYKWJJ-NSHDSACASA-N
MW460.86 g/mol
LogP4.09
Rot. Bonds6

About (2S)-2-(1-benzofuran-2-ylsulfonylamino)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]propanamide

(2S)-2-(1-benzofuran-2-ylsulfonylamino)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]propanamide (PubChem CID 122686041) has the molecular formula C19H16ClF3N2O4S and a molecular weight of 460.86 g/mol. Its IUPAC name is (2S)-2-(1-benzofuran-2-ylsulfonylamino)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(1-benzofuran-2-ylsulfonylamino)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]propanamide
PubChem CID122686041
Molecular FormulaC19H16ClF3N2O4S
Molecular Weight460.86 g/mol
Exact Mass460.05
IUPAC Name(2S)-2-(1-benzofuran-2-ylsulfonylamino)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]propanamide
SMILESC[C@H](NS(=O)(=O)c1cc2ccccc2o1)C(=O)NCc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C19H16ClF3N2O4S/c1-11(25-30(27,28)17-9-12-4-2-3-5-16(12)29-17)18(26)24-10-13-8-14(19(21,22)23)6-7-15(13)20/h2-9,11,25H,10H2,1H3,(H,24,26)/t11-/m0/s1
InChIKeyHPRLAGLRIYKWJJ-NSHDSACASA-N
XLogP4.09
TPSA88.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.86
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

CID 54583681
CID 54583681
CID 122695955
CID 122695955
CID 122696018
CID 122696018
CID 122685614
CID 122685614
CID 122685618
CID 122685618
CID 122685711
CID 122685711
CID 122685722
CID 122685722
CID 122685728
CID 122685728
CID 122685731
CID 122685731
CID 122685743
CID 122685743
CID 122685747
CID 122685747
CID 122685772
CID 122685772

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-benzofuran-2-ylsulfonylamino)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]propanamide?
The IUPAC name of (2S)-2-(1-benzofuran-2-ylsulfonylamino)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]propanamide (CID 122686041) is (2S)-2-(1-benzofuran-2-ylsulfonylamino)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]propanamide.
What is the SMILES notation for (2S)-2-(1-benzofuran-2-ylsulfonylamino)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]propanamide?
The canonical SMILES for (2S)-2-(1-benzofuran-2-ylsulfonylamino)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]propanamide is C[C@H](NS(=O)(=O)c1cc2ccccc2o1)C(=O)NCc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of (2S)-2-(1-benzofuran-2-ylsulfonylamino)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]propanamide?
The InChIKey is HPRLAGLRIYKWJJ-NSHDSACASA-N. The full InChI is InChI=1S/C19H16ClF3N2O4S/c1-11(25-30(27,28)17-9-12-4-2-3-5-16(12)29-17)18(26)24-10-13-8-14(19(21,22)23)6-7-15(13)20/h2-9,11,25H,10H2,1H3,(H,24,26)/t11-/m0/s1.
What are the key properties of (2S)-2-(1-benzofuran-2-ylsulfonylamino)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]propanamide?
(2S)-2-(1-benzofuran-2-ylsulfonylamino)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]propanamide has a molecular weight of 460.86 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-benzofuran-2-ylsulfonylamino)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 122686041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).