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

C18H16ClF4N3O3S — CID 162675387

IUPACN-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-4-chloro-2-(trifluoromethyl)benzenesulfonamide
SMILESN#Cc1ccc(OC[C@@H](N)CCNS(=O)(=O)c2ccc(Cl)cc2C(F)(F)F)cc1F
InChIInChI=1S/C18H16ClF4N3O3S/c19-12-2-4-17(15(7-12)18(21,22)23)30(27,28)26-6-5-13(25)10-29-14-3-1-11(9-24)16(20)8-14/h1-4,7-8,13,26H,5-6,10,25H2/t13-/m0/s1
InChIKeyMFBRZKRIGHQTCD-ZDUSSCGKSA-N
MW465.86 g/mol
LogP3.44
Rot. Bonds8

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

N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-4-chloro-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 162675387) has the molecular formula C18H16ClF4N3O3S and a molecular weight of 465.86 g/mol. Its IUPAC name is N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-4-chloro-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-4-chloro-2-(trifluoromethyl)benzenesulfonamide
PubChem CID162675387
Molecular FormulaC18H16ClF4N3O3S
Molecular Weight465.86 g/mol
Exact Mass465.05
IUPAC NameN-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-4-chloro-2-(trifluoromethyl)benzenesulfonamide
SMILESN#Cc1ccc(OC[C@@H](N)CCNS(=O)(=O)c2ccc(Cl)cc2C(F)(F)F)cc1F
InChIInChI=1S/C18H16ClF4N3O3S/c19-12-2-4-17(15(7-12)18(21,22)23)30(27,28)26-6-5-13(25)10-29-14-3-1-11(9-24)16(20)8-14/h1-4,7-8,13,26H,5-6,10,25H2/t13-/m0/s1
InChIKeyMFBRZKRIGHQTCD-ZDUSSCGKSA-N
XLogP3.44
TPSA105.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.86
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-4-chloro-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-4-chloro-2-(trifluoromethyl)benzenesulfonamide (CID 162675387) is N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-4-chloro-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-4-chloro-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-4-chloro-2-(trifluoromethyl)benzenesulfonamide is N#Cc1ccc(OC[C@@H](N)CCNS(=O)(=O)c2ccc(Cl)cc2C(F)(F)F)cc1F.
What is the InChIKey of N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-4-chloro-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is MFBRZKRIGHQTCD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H16ClF4N3O3S/c19-12-2-4-17(15(7-12)18(21,22)23)30(27,28)26-6-5-13(25)10-29-14-3-1-11(9-24)16(20)8-14/h1-4,7-8,13,26H,5-6,10,25H2/t13-/m0/s1.
What are the key properties of N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-4-chloro-2-(trifluoromethyl)benzenesulfonamide?
N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-4-chloro-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 465.86 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-4-chloro-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 162675387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).