2-amino-4-cyano-N-(5,5,5-trifluoropentyl)benzenesulfonamide

C12H14F3N3O2S — CID 115515150

IUPAC2-amino-4-cyano-N-(5,5,5-trifluoropentyl)benzenesulfonamide
SMILESN#Cc1ccc(S(=O)(=O)NCCCCC(F)(F)F)c(N)c1
InChIInChI=1S/C12H14F3N3O2S/c13-12(14,15)5-1-2-6-18-21(19,20)11-4-3-9(8-16)7-10(11)17/h3-4,7,18H,1-2,5-6,17H2
InChIKeyRXBHABXFBLYPMS-UHFFFAOYSA-N
MW321.32 g/mol
LogP2.15
Rot. Bonds6

About 2-amino-4-cyano-N-(5,5,5-trifluoropentyl)benzenesulfonamide

2-amino-4-cyano-N-(5,5,5-trifluoropentyl)benzenesulfonamide (PubChem CID 115515150) has the molecular formula C12H14F3N3O2S and a molecular weight of 321.32 g/mol. Its IUPAC name is 2-amino-4-cyano-N-(5,5,5-trifluoropentyl)benzenesulfonamide.

Molecular Properties

Compound Name2-amino-4-cyano-N-(5,5,5-trifluoropentyl)benzenesulfonamide
PubChem CID115515150
Molecular FormulaC12H14F3N3O2S
Molecular Weight321.32 g/mol
Exact Mass321.08
IUPAC Name2-amino-4-cyano-N-(5,5,5-trifluoropentyl)benzenesulfonamide
SMILESN#Cc1ccc(S(=O)(=O)NCCCCC(F)(F)F)c(N)c1
InChIInChI=1S/C12H14F3N3O2S/c13-12(14,15)5-1-2-6-18-21(19,20)11-4-3-9(8-16)7-10(11)17/h3-4,7,18H,1-2,5-6,17H2
InChIKeyRXBHABXFBLYPMS-UHFFFAOYSA-N
XLogP2.15
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-cyano-N-octylbenzenesulfonamide
CID 115566069
2-amino-4-cyano-N-(3-hydroxy-2,2-dimethylpropyl)benzenesulfonamide
CID 115357947
2-amino-4-cyano-N-(2-pyridin-4-ylethyl)benzenesulfonamide
CID 64899992
tert-butyl N-[2-[(2-amino-4-cyanophenyl)sulfonylamino]ethyl]carbamate
CID 104932801
2-cyano-3-fluoro-N-(5,5,5-trifluoropentyl)benzenesulfonamide
CID 115486680
2-amino-N-(2-but-3-enoxyethyl)-4-cyanobenzenesulfonamide
CID 106392608
2-[(2-amino-4-cyanophenyl)sulfonylamino]-N-methylacetamide
CID 64899773
3-[(2-amino-4-cyanophenyl)sulfonylamino]-N,2,2-trimethylpropanamide
CID 106274931
3-amino-4-(4,4,4-trifluorobutoxy)benzonitrile
CID 113326203
2-bromo-4-methyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide
CID 115486665
2-amino-4-cyano-N-(2-methoxypropyl)benzenesulfonamide
CID 102694330
2-[(2-amino-4-cyanophenyl)sulfonylamino]-N-propylacetamide
CID 64899777

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-cyano-N-(5,5,5-trifluoropentyl)benzenesulfonamide?
The IUPAC name of 2-amino-4-cyano-N-(5,5,5-trifluoropentyl)benzenesulfonamide (CID 115515150) is 2-amino-4-cyano-N-(5,5,5-trifluoropentyl)benzenesulfonamide.
What is the SMILES notation for 2-amino-4-cyano-N-(5,5,5-trifluoropentyl)benzenesulfonamide?
The canonical SMILES for 2-amino-4-cyano-N-(5,5,5-trifluoropentyl)benzenesulfonamide is N#Cc1ccc(S(=O)(=O)NCCCCC(F)(F)F)c(N)c1.
What is the InChIKey of 2-amino-4-cyano-N-(5,5,5-trifluoropentyl)benzenesulfonamide?
The InChIKey is RXBHABXFBLYPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O2S/c13-12(14,15)5-1-2-6-18-21(19,20)11-4-3-9(8-16)7-10(11)17/h3-4,7,18H,1-2,5-6,17H2.
What are the key properties of 2-amino-4-cyano-N-(5,5,5-trifluoropentyl)benzenesulfonamide?
2-amino-4-cyano-N-(5,5,5-trifluoropentyl)benzenesulfonamide has a molecular weight of 321.32 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-cyano-N-(5,5,5-trifluoropentyl)benzenesulfonamide is sourced from PubChem (CID 115515150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).