N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-4-cyano-2-(trifluoromethyl)benzenesulfonamide

C19H16F4N4O3S — CID 162651429

IUPACN-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-4-cyano-2-(trifluoromethyl)benzenesulfonamide
SMILESN#Cc1ccc(S(=O)(=O)NCC[C@H](N)COc2ccc(C#N)c(F)c2)c(C(F)(F)F)c1
InChIInChI=1S/C19H16F4N4O3S/c20-17-8-15(3-2-13(17)10-25)30-11-14(26)5-6-27-31(28,29)18-4-1-12(9-24)7-16(18)19(21,22)23/h1-4,7-8,14,27H,5-6,11,26H2/t14-/m0/s1
InChIKeyUMZFBKPGPOOUGI-AWEZNQCLSA-N
MW456.42 g/mol
LogP2.66
Rot. Bonds8

About N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-4-cyano-2-(trifluoromethyl)benzenesulfonamide

N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-4-cyano-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 162651429) has the molecular formula C19H16F4N4O3S and a molecular weight of 456.42 g/mol. Its IUPAC name is N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-4-cyano-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-4-cyano-2-(trifluoromethyl)benzenesulfonamide
PubChem CID162651429
Molecular FormulaC19H16F4N4O3S
Molecular Weight456.42 g/mol
Exact Mass456.09
IUPAC NameN-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-4-cyano-2-(trifluoromethyl)benzenesulfonamide
SMILESN#Cc1ccc(S(=O)(=O)NCC[C@H](N)COc2ccc(C#N)c(F)c2)c(C(F)(F)F)c1
InChIInChI=1S/C19H16F4N4O3S/c20-17-8-15(3-2-13(17)10-25)30-11-14(26)5-6-27-31(28,29)18-4-1-12(9-24)7-16(18)19(21,22)23/h1-4,7-8,14,27H,5-6,11,26H2/t14-/m0/s1
InChIKeyUMZFBKPGPOOUGI-AWEZNQCLSA-N
XLogP2.66
TPSA129.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.42
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-4-cyano-2-(trifluoromethyl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-4-cyano-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-4-cyano-2-(trifluoromethyl)benzenesulfonamide (CID 162651429) is N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-4-cyano-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-4-cyano-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-4-cyano-2-(trifluoromethyl)benzenesulfonamide is N#Cc1ccc(S(=O)(=O)NCC[C@H](N)COc2ccc(C#N)c(F)c2)c(C(F)(F)F)c1.
What is the InChIKey of N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-4-cyano-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is UMZFBKPGPOOUGI-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H16F4N4O3S/c20-17-8-15(3-2-13(17)10-25)30-11-14(26)5-6-27-31(28,29)18-4-1-12(9-24)7-16(18)19(21,22)23/h1-4,7-8,14,27H,5-6,11,26H2/t14-/m0/s1.
What are the key properties of N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-4-cyano-2-(trifluoromethyl)benzenesulfonamide?
N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-4-cyano-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 456.42 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-4-cyano-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 162651429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).