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

C18H20FN3O4S — CID 162669030

IUPACN-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-2-methoxybenzenesulfonamide
SMILESCOc1ccccc1S(=O)(=O)NCC[C@H](N)COc1ccc(C#N)c(F)c1
InChIInChI=1S/C18H20FN3O4S/c1-25-17-4-2-3-5-18(17)27(23,24)22-9-8-14(21)12-26-15-7-6-13(11-20)16(19)10-15/h2-7,10,14,22H,8-9,12,21H2,1H3/t14-/m0/s1
InChIKeyIUTBOZMIIVZGGP-AWEZNQCLSA-N
MW393.44 g/mol
LogP1.78
Rot. Bonds9

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

N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-2-methoxybenzenesulfonamide (PubChem CID 162669030) has the molecular formula C18H20FN3O4S and a molecular weight of 393.44 g/mol. Its IUPAC name is N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-2-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-2-methoxybenzenesulfonamide
PubChem CID162669030
Molecular FormulaC18H20FN3O4S
Molecular Weight393.44 g/mol
Exact Mass393.12
IUPAC NameN-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-2-methoxybenzenesulfonamide
SMILESCOc1ccccc1S(=O)(=O)NCC[C@H](N)COc1ccc(C#N)c(F)c1
InChIInChI=1S/C18H20FN3O4S/c1-25-17-4-2-3-5-18(17)27(23,24)22-9-8-14(21)12-26-15-7-6-13(11-20)16(19)10-15/h2-7,10,14,22H,8-9,12,21H2,1H3/t14-/m0/s1
InChIKeyIUTBOZMIIVZGGP-AWEZNQCLSA-N
XLogP1.78
TPSA114.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-cyclohexyl-2-ethoxy-5-methylbenzenesulfonamide
CID 850126
N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-2-methylbenzenesulfonamide
CID 162645766
N-[(3R)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-2,4-dichlorobenzenesulfonamide
CID 162649024
N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-4-cyano-2-(trifluoromethyl)benzenesulfonamide
CID 162651429
N-[3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-2,4-dichlorobenzenesulfonamide
CID 162652229
N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-2,4-dichlorobenzenesulfonamide
CID 162653553
N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-2-chloro-4-(trifluoromethyl)benzenesulfonamide
CID 162654253
N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-4-cyanobenzenesulfonamide
CID 162662041
N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-4-(trifluoromethyl)benzenesulfonamide
CID 162669921
N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-2-(trifluoromethyl)benzenesulfonamide
CID 162673599
N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-4-chloro-2-(trifluoromethyl)benzenesulfonamide
CID 162675387
N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 162676724

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-2-methoxybenzenesulfonamide?
The IUPAC name of N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-2-methoxybenzenesulfonamide (CID 162669030) is N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-2-methoxybenzenesulfonamide.
What is the SMILES notation for N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-2-methoxybenzenesulfonamide?
The canonical SMILES for N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-2-methoxybenzenesulfonamide is COc1ccccc1S(=O)(=O)NCC[C@H](N)COc1ccc(C#N)c(F)c1.
What is the InChIKey of N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-2-methoxybenzenesulfonamide?
The InChIKey is IUTBOZMIIVZGGP-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H20FN3O4S/c1-25-17-4-2-3-5-18(17)27(23,24)22-9-8-14(21)12-26-15-7-6-13(11-20)16(19)10-15/h2-7,10,14,22H,8-9,12,21H2,1H3/t14-/m0/s1.
What are the key properties of N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-2-methoxybenzenesulfonamide?
N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-2-methoxybenzenesulfonamide has a molecular weight of 393.44 g/mol, XLogP of 1.78, 9 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]-2-methoxybenzenesulfonamide is sourced from PubChem (CID 162669030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).