(2S)-3-(3-cyanophenyl)-2-[[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]sulfonylamino]propanoic acid

C22H20F3N3O5S — CID 54463286

IUPAC(2S)-3-(3-cyanophenyl)-2-[[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]sulfonylamino]propanoic acid
SMILESN#Cc1cccc(C[C@H](NS(=O)(=O)c2ccc3c(c2)CCN(C(=O)C(F)(F)F)CC3)C(=O)O)c1
InChIInChI=1S/C22H20F3N3O5S/c23-22(24,25)21(31)28-8-6-16-4-5-18(12-17(16)7-9-28)34(32,33)27-19(20(29)30)11-14-2-1-3-15(10-14)13-26/h1-5,10,12,19,27H,6-9,11H2,(H,29,30)/t19-/m0/s1
InChIKeyXDCJOSXWSGGYQK-IBGZPJMESA-N
MW495.48 g/mol
LogP2.02
Rot. Bonds6

About (2S)-3-(3-cyanophenyl)-2-[[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]sulfonylamino]propanoic acid

(2S)-3-(3-cyanophenyl)-2-[[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]sulfonylamino]propanoic acid (PubChem CID 54463286) has the molecular formula C22H20F3N3O5S and a molecular weight of 495.48 g/mol. Its IUPAC name is (2S)-3-(3-cyanophenyl)-2-[[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(3-cyanophenyl)-2-[[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]sulfonylamino]propanoic acid
PubChem CID54463286
Molecular FormulaC22H20F3N3O5S
Molecular Weight495.48 g/mol
Exact Mass495.11
IUPAC Name(2S)-3-(3-cyanophenyl)-2-[[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]sulfonylamino]propanoic acid
SMILESN#Cc1cccc(C[C@H](NS(=O)(=O)c2ccc3c(c2)CCN(C(=O)C(F)(F)F)CC3)C(=O)O)c1
InChIInChI=1S/C22H20F3N3O5S/c23-22(24,25)21(31)28-8-6-16-4-5-18(12-17(16)7-9-28)34(32,33)27-19(20(29)30)11-14-2-1-3-15(10-14)13-26/h1-5,10,12,19,27H,6-9,11H2,(H,29,30)/t19-/m0/s1
InChIKeyXDCJOSXWSGGYQK-IBGZPJMESA-N
XLogP2.02
TPSA127.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.48
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-3-(3-cyanophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
CID 56851708
3-(3-cyanophenyl)-2-(naphthalen-1-ylsulfonylamino)propanoic acid
CID 10691192
2-(2-aminoethyl)-4-[1-[(2S)-3-(3-cyanophenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]piperidin-4-yl]-3-methyl-4-oxobutanoic acid
CID 67736500
(2S)-2-[(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonylamino]-4-methylpentanoic acid
CID 120968753
ethyl (2R)-1-[(2S)-3-(3-cyanophenyl)-2-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylamino]propanoyl]-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate
CID 67568251
N-(3,3-dimethylbutan-2-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3800942
(2S)-3-(3-cyanophenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoic acid
CID 11510839
N-[4-(cyanomethyl)phenyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3829852
(2R)-3-(4-cyanophenyl)-2-(naphthalen-2-ylsulfonylamino)propanoic acid
CID 54073929
(2S)-5-amino-2-[(3-cyanophenyl)sulfonylamino]-5-oxopentanoic acid
CID 28527492
(2R)-2-(benzenesulfonamido)-3-(4-cyanophenyl)propanoic acid
CID 1491108
2-(3-cyanobenzoyl)-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644273

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3-cyanophenyl)-2-[[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]sulfonylamino]propanoic acid?
The IUPAC name of (2S)-3-(3-cyanophenyl)-2-[[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]sulfonylamino]propanoic acid (CID 54463286) is (2S)-3-(3-cyanophenyl)-2-[[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]sulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(3-cyanophenyl)-2-[[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]sulfonylamino]propanoic acid?
The canonical SMILES for (2S)-3-(3-cyanophenyl)-2-[[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]sulfonylamino]propanoic acid is N#Cc1cccc(C[C@H](NS(=O)(=O)c2ccc3c(c2)CCN(C(=O)C(F)(F)F)CC3)C(=O)O)c1.
What is the InChIKey of (2S)-3-(3-cyanophenyl)-2-[[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]sulfonylamino]propanoic acid?
The InChIKey is XDCJOSXWSGGYQK-IBGZPJMESA-N. The full InChI is InChI=1S/C22H20F3N3O5S/c23-22(24,25)21(31)28-8-6-16-4-5-18(12-17(16)7-9-28)34(32,33)27-19(20(29)30)11-14-2-1-3-15(10-14)13-26/h1-5,10,12,19,27H,6-9,11H2,(H,29,30)/t19-/m0/s1.
What are the key properties of (2S)-3-(3-cyanophenyl)-2-[[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]sulfonylamino]propanoic acid?
(2S)-3-(3-cyanophenyl)-2-[[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]sulfonylamino]propanoic acid has a molecular weight of 495.48 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3-cyanophenyl)-2-[[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]sulfonylamino]propanoic acid is sourced from PubChem (CID 54463286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).