3-amino-2-[4-(trifluoromethyl)phenyl]propanenitrile;azane;N-(benzenesulfonyl)benzenesulfonamide

C22H23F3N4O4S2 — CID 175492020

IUPAC3-amino-2-[4-(trifluoromethyl)phenyl]propanenitrile;azane;N-(benzenesulfonyl)benzenesulfonamide
SMILESN.N#CC(CN)c1ccc(C(F)(F)F)cc1.O=S(=O)(NS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C12H11NO4S2.C10H9F3N2.H3N/c14-18(15,11-7-3-1-4-8-11)13-19(16,17)12-9-5-2-6-10-12;11-10(12,13)9-3-1-7(2-4-9)8(5-14)6-15;/h1-10,13H;1-4,8H,5,14H2;1H3
InChIKeyJIGLIOPUKVJZSE-UHFFFAOYSA-N
MW528.58 g/mol
LogP3.79
Rot. Bonds6

About 3-amino-2-[4-(trifluoromethyl)phenyl]propanenitrile;azane;N-(benzenesulfonyl)benzenesulfonamide

3-amino-2-[4-(trifluoromethyl)phenyl]propanenitrile;azane;N-(benzenesulfonyl)benzenesulfonamide (PubChem CID 175492020) has the molecular formula C22H23F3N4O4S2 and a molecular weight of 528.58 g/mol. Its IUPAC name is 3-amino-2-[4-(trifluoromethyl)phenyl]propanenitrile;azane;N-(benzenesulfonyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-2-[4-(trifluoromethyl)phenyl]propanenitrile;azane;N-(benzenesulfonyl)benzenesulfonamide
PubChem CID175492020
Molecular FormulaC22H23F3N4O4S2
Molecular Weight528.58 g/mol
Exact Mass528.11
IUPAC Name3-amino-2-[4-(trifluoromethyl)phenyl]propanenitrile;azane;N-(benzenesulfonyl)benzenesulfonamide
SMILESN.N#CC(CN)c1ccc(C(F)(F)F)cc1.O=S(=O)(NS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C12H11NO4S2.C10H9F3N2.H3N/c14-18(15,11-7-3-1-4-8-11)13-19(16,17)12-9-5-2-6-10-12;11-10(12,13)9-3-1-7(2-4-9)8(5-14)6-15;/h1-10,13H;1-4,8H,5,14H2;1H3
InChIKeyJIGLIOPUKVJZSE-UHFFFAOYSA-N
XLogP3.79
TPSA165.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.58
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-amino-2-[4-(trifluoromethyl)phenyl]propanenitrile;azane
CID 175935687
2-[4-(trifluoromethyl)phenyl]butanenitrile
CID 66855883
2,3-bis[4-(trifluoromethyl)phenyl]propanenitrile
CID 594365
2-[4-(trifluoromethyl)phenyl]pentanedinitrile
CID 70527971
2-[4-(benzenesulfonamidomethyl)cyclohexyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 68813718
N-(benzenesulfonyl)benzenesulfonamide;silver
CID 175421278
(2S)-2-phenyl-2-[4-(trifluoromethyl)anilino]acetonitrile
CID 6925354
4-oxo-2-phenyl-4-[3-(trifluoromethyl)phenyl]butanenitrile
CID 154093676
N-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide
CID 58597511
(2R)-2-amino-2-[4-(trifluoromethyl)phenyl]acetonitrile
CID 30076959
N,N'-bis(benzenesulfonyl)-1,1,2,2-tetrafluoroethane-1,2-disulfonamide
CID 126606304
1-ethylsulfonylethane;2-phenylbutanenitrile
CID 174853089

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[4-(trifluoromethyl)phenyl]propanenitrile;azane;N-(benzenesulfonyl)benzenesulfonamide?
The IUPAC name of 3-amino-2-[4-(trifluoromethyl)phenyl]propanenitrile;azane;N-(benzenesulfonyl)benzenesulfonamide (CID 175492020) is 3-amino-2-[4-(trifluoromethyl)phenyl]propanenitrile;azane;N-(benzenesulfonyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-2-[4-(trifluoromethyl)phenyl]propanenitrile;azane;N-(benzenesulfonyl)benzenesulfonamide?
The canonical SMILES for 3-amino-2-[4-(trifluoromethyl)phenyl]propanenitrile;azane;N-(benzenesulfonyl)benzenesulfonamide is N.N#CC(CN)c1ccc(C(F)(F)F)cc1.O=S(=O)(NS(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 3-amino-2-[4-(trifluoromethyl)phenyl]propanenitrile;azane;N-(benzenesulfonyl)benzenesulfonamide?
The InChIKey is JIGLIOPUKVJZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4S2.C10H9F3N2.H3N/c14-18(15,11-7-3-1-4-8-11)13-19(16,17)12-9-5-2-6-10-12;11-10(12,13)9-3-1-7(2-4-9)8(5-14)6-15;/h1-10,13H;1-4,8H,5,14H2;1H3.
What are the key properties of 3-amino-2-[4-(trifluoromethyl)phenyl]propanenitrile;azane;N-(benzenesulfonyl)benzenesulfonamide?
3-amino-2-[4-(trifluoromethyl)phenyl]propanenitrile;azane;N-(benzenesulfonyl)benzenesulfonamide has a molecular weight of 528.58 g/mol, XLogP of 3.79, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[4-(trifluoromethyl)phenyl]propanenitrile;azane;N-(benzenesulfonyl)benzenesulfonamide is sourced from PubChem (CID 175492020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).