N-[(2S)-1-azido-3-phenylpropan-2-yl]-1,1,1-trifluoromethanesulfonamide

C10H11F3N4O2S — CID 135040471

IUPACN-[(2S)-1-azido-3-phenylpropan-2-yl]-1,1,1-trifluoromethanesulfonamide
SMILES[N-]=[N+]=NC[C@H](Cc1ccccc1)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H11F3N4O2S/c11-10(12,13)20(18,19)16-9(7-15-17-14)6-8-4-2-1-3-5-8/h1-5,9,16H,6-7H2/t9-/m0/s1
InChIKeyQVWHMMQCBLNJBA-VIFPVBQESA-N
MW308.29 g/mol
LogP2.35
Rot. Bonds6

About N-[(2S)-1-azido-3-phenylpropan-2-yl]-1,1,1-trifluoromethanesulfonamide

N-[(2S)-1-azido-3-phenylpropan-2-yl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 135040471) has the molecular formula C10H11F3N4O2S and a molecular weight of 308.29 g/mol. Its IUPAC name is N-[(2S)-1-azido-3-phenylpropan-2-yl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-azido-3-phenylpropan-2-yl]-1,1,1-trifluoromethanesulfonamide
PubChem CID135040471
Molecular FormulaC10H11F3N4O2S
Molecular Weight308.29 g/mol
Exact Mass308.06
IUPAC NameN-[(2S)-1-azido-3-phenylpropan-2-yl]-1,1,1-trifluoromethanesulfonamide
SMILES[N-]=[N+]=NC[C@H](Cc1ccccc1)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H11F3N4O2S/c11-10(12,13)20(18,19)16-9(7-15-17-14)6-8-4-2-1-3-5-8/h1-5,9,16H,6-7H2/t9-/m0/s1
InChIKeyQVWHMMQCBLNJBA-VIFPVBQESA-N
XLogP2.35
TPSA94.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-azido-3-phenylpropan-2-ol
CID 101111843
methyl 6-phenyl-5-(trifluoromethylsulfonylamino)hexanoate
CID 154713833
[3-azido-2-(azidomethyl)propyl]benzene
CID 15477707
(3S)-3-amino-4-azido-2-benzylbutanoic acid
CID 142639900
(1-azido-3-phenylpropan-2-yl)selanylbenzene
CID 15094070
[(2S)-1-azido-3-phenylpropan-2-yl] N-tert-butylcarbamate
CID 175041010
N-[1-[[(2S)-1-azido-3-phenylpropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-N-[(1S)-1-phenylethyl]benzamide
CID 45378330
N-[(1R,2R)-1,2-diphenyl-2-(trifluoromethylsulfonylamino)ethyl]-1,1,1-trifluoromethanesulfonamide
CID 139189977
tert-butyl N-(4-azido-3-hydroxy-1-phenylbutan-2-yl)carbamate
CID 59131603
[(4S)-4-(azidomethyl)-2-methyl-5-phenylpentan-2-yl] carbamate
CID 140501805
[(2R)-3-hydroxy-2-(sulfamoylamino)propyl]benzene
CID 104923639
[1-phenyl-3-(2,2,2-trifluoroethoxy)propan-2-yl]hydrazine
CID 103217246

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-azido-3-phenylpropan-2-yl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[(2S)-1-azido-3-phenylpropan-2-yl]-1,1,1-trifluoromethanesulfonamide (CID 135040471) is N-[(2S)-1-azido-3-phenylpropan-2-yl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[(2S)-1-azido-3-phenylpropan-2-yl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[(2S)-1-azido-3-phenylpropan-2-yl]-1,1,1-trifluoromethanesulfonamide is [N-]=[N+]=NC[C@H](Cc1ccccc1)NS(=O)(=O)C(F)(F)F.
What is the InChIKey of N-[(2S)-1-azido-3-phenylpropan-2-yl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is QVWHMMQCBLNJBA-VIFPVBQESA-N. The full InChI is InChI=1S/C10H11F3N4O2S/c11-10(12,13)20(18,19)16-9(7-15-17-14)6-8-4-2-1-3-5-8/h1-5,9,16H,6-7H2/t9-/m0/s1.
What are the key properties of N-[(2S)-1-azido-3-phenylpropan-2-yl]-1,1,1-trifluoromethanesulfonamide?
N-[(2S)-1-azido-3-phenylpropan-2-yl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 308.29 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-azido-3-phenylpropan-2-yl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 135040471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).