3-amino-N-[2-cyano-4-(trifluoromethyl)phenyl]propane-1-sulfonamide

C11H12F3N3O2S — CID 115911070

IUPAC3-amino-N-[2-cyano-4-(trifluoromethyl)phenyl]propane-1-sulfonamide
SMILESN#Cc1cc(C(F)(F)F)ccc1NS(=O)(=O)CCCN
InChIInChI=1S/C11H12F3N3O2S/c12-11(13,14)9-2-3-10(8(6-9)7-16)17-20(18,19)5-1-4-15/h2-3,6,17H,1,4-5,15H2
InChIKeyBQDUTAPCMLVBPU-UHFFFAOYSA-N
MW307.30 g/mol
LogP1.67
Rot. Bonds5

About 3-amino-N-[2-cyano-4-(trifluoromethyl)phenyl]propane-1-sulfonamide

3-amino-N-[2-cyano-4-(trifluoromethyl)phenyl]propane-1-sulfonamide (PubChem CID 115911070) has the molecular formula C11H12F3N3O2S and a molecular weight of 307.30 g/mol. Its IUPAC name is 3-amino-N-[2-cyano-4-(trifluoromethyl)phenyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-amino-N-[2-cyano-4-(trifluoromethyl)phenyl]propane-1-sulfonamide
PubChem CID115911070
Molecular FormulaC11H12F3N3O2S
Molecular Weight307.30 g/mol
Exact Mass307.06
IUPAC Name3-amino-N-[2-cyano-4-(trifluoromethyl)phenyl]propane-1-sulfonamide
SMILESN#Cc1cc(C(F)(F)F)ccc1NS(=O)(=O)CCCN
InChIInChI=1S/C11H12F3N3O2S/c12-11(13,14)9-2-3-10(8(6-9)7-16)17-20(18,19)5-1-4-15/h2-3,6,17H,1,4-5,15H2
InChIKeyBQDUTAPCMLVBPU-UHFFFAOYSA-N
XLogP1.67
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-[2-cyano-4-(trifluoromethyl)phenyl]propane-1-sulfonamide
CID 115911470
N-[2-cyano-4-(trifluoromethyl)phenyl]ethanesulfonamide
CID 112556193
1-chloro-N-[2-cyano-4-(trifluoromethyl)phenyl]methanesulfonamide
CID 112556251
3-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]propane-1-sulfonamide
CID 65484346
N-[2-cyano-4-(trifluoromethyl)phenyl]propane-2-sulfonamide
CID 112556194
N-[2-cyano-4-(trifluoromethyl)phenyl]cyclopropanesulfonamide
CID 112556198
2-(3-ethylsulfonylpropylamino)-5-(trifluoromethyl)benzonitrile
CID 115911140
2-amino-N-[2-fluoro-5-(trifluoromethyl)phenyl]ethanesulfonamide
CID 63037026
N-[2-amino-4-(trifluoromethyl)phenyl]butane-1-sulfonamide
CID 16774838
2-(3-cyanopropylamino)-5-(trifluoromethyl)benzonitrile
CID 112556126
2-(2-propylsulfonylethylamino)-5-(trifluoromethyl)benzonitrile
CID 106724278
N-[2-cyano-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide
CID 115911312

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-cyano-4-(trifluoromethyl)phenyl]propane-1-sulfonamide?
The IUPAC name of 3-amino-N-[2-cyano-4-(trifluoromethyl)phenyl]propane-1-sulfonamide (CID 115911070) is 3-amino-N-[2-cyano-4-(trifluoromethyl)phenyl]propane-1-sulfonamide.
What is the SMILES notation for 3-amino-N-[2-cyano-4-(trifluoromethyl)phenyl]propane-1-sulfonamide?
The canonical SMILES for 3-amino-N-[2-cyano-4-(trifluoromethyl)phenyl]propane-1-sulfonamide is N#Cc1cc(C(F)(F)F)ccc1NS(=O)(=O)CCCN.
What is the InChIKey of 3-amino-N-[2-cyano-4-(trifluoromethyl)phenyl]propane-1-sulfonamide?
The InChIKey is BQDUTAPCMLVBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O2S/c12-11(13,14)9-2-3-10(8(6-9)7-16)17-20(18,19)5-1-4-15/h2-3,6,17H,1,4-5,15H2.
What are the key properties of 3-amino-N-[2-cyano-4-(trifluoromethyl)phenyl]propane-1-sulfonamide?
3-amino-N-[2-cyano-4-(trifluoromethyl)phenyl]propane-1-sulfonamide has a molecular weight of 307.30 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-cyano-4-(trifluoromethyl)phenyl]propane-1-sulfonamide is sourced from PubChem (CID 115911070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).