N-[3-[[4-[C-butan-2-yl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]methanesulfonamide

C18H24F3N5O3S — CID 90910716

IUPACN-[3-[[4-[C-butan-2-yl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]methanesulfonamide
SMILESCCC(C)/C(=N\c1cccc(C(F)(F)F)c1)c1nonc1NCCCNS(C)(=O)=O
InChIInChI=1S/C18H24F3N5O3S/c1-4-12(2)15(24-14-8-5-7-13(11-14)18(19,20)21)16-17(26-29-25-16)22-9-6-10-23-30(3,27)28/h5,7-8,11-12,23H,4,6,9-10H2,1-3H3,(H,22,26)/b24-15+
InChIKeyWUGBPKIZCSIKLQ-BUVRLJJBSA-N
MW447.48 g/mol
LogP3.61
Rot. Bonds10

About N-[3-[[4-[C-butan-2-yl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]methanesulfonamide

N-[3-[[4-[C-butan-2-yl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]methanesulfonamide (PubChem CID 90910716) has the molecular formula C18H24F3N5O3S and a molecular weight of 447.48 g/mol. Its IUPAC name is N-[3-[[4-[C-butan-2-yl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[[4-[C-butan-2-yl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]methanesulfonamide
PubChem CID90910716
Molecular FormulaC18H24F3N5O3S
Molecular Weight447.48 g/mol
Exact Mass447.16
IUPAC NameN-[3-[[4-[C-butan-2-yl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]methanesulfonamide
SMILESCCC(C)/C(=N\c1cccc(C(F)(F)F)c1)c1nonc1NCCCNS(C)(=O)=O
InChIInChI=1S/C18H24F3N5O3S/c1-4-12(2)15(24-14-8-5-7-13(11-14)18(19,20)21)16-17(26-29-25-16)22-9-6-10-23-30(3,27)28/h5,7-8,11-12,23H,4,6,9-10H2,1-3H3,(H,22,26)/b24-15+
InChIKeyWUGBPKIZCSIKLQ-BUVRLJJBSA-N
XLogP3.61
TPSA109.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.48
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-4-[4-(methylsulfonimidoyl)butylamino]-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide
CID 137014402
N-hydroxy-4-[2-[(methylsulfonimidoyl)amino]ethylamino]-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide
CID 137306200
N'-[4-fluoro-3-(trifluoromethyl)phenyl]-4-[3-(methanesulfonamido)propylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 66615459
N-hydroxy-4-[3-[(methylsulfonimidoyl)amino]propyl]-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide
CID 158696521
N'-(3-bromo-4-fluorophenyl)-4-[2-(methanesulfonamido)ethylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 66615469
2-[[4-[N-hydroxy-N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl N-ethylsulfamate
CID 153036187
N-[2-[3-(trifluoromethyl)phenyl]ethyl]methanesulfonamide
CID 5156375
N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[2-(sulfamoylamino)ethylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 135895382
N-[3-[[4-[5-oxo-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrazol-3-yl]-1H-pyrazol-5-yl]amino]propyl]methanesulfonamide
CID 141259666
N'-(3-bromo-4-fluorophenyl)-4-[2-[(S-ethyl-N-methylsulfonimidoyl)amino]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 137306209
2-methyl-N'-[3-(trifluoromethyl)phenyl]propanimidamide
CID 58663964
N'-(3-bromo-4-fluorophenyl)-4-[3-[(cyclopropylsulfonimidoyl)amino]propylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 154975733

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[C-butan-2-yl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]methanesulfonamide?
The IUPAC name of N-[3-[[4-[C-butan-2-yl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]methanesulfonamide (CID 90910716) is N-[3-[[4-[C-butan-2-yl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[[4-[C-butan-2-yl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[[4-[C-butan-2-yl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]methanesulfonamide is CCC(C)/C(=N\c1cccc(C(F)(F)F)c1)c1nonc1NCCCNS(C)(=O)=O.
What is the InChIKey of N-[3-[[4-[C-butan-2-yl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]methanesulfonamide?
The InChIKey is WUGBPKIZCSIKLQ-BUVRLJJBSA-N. The full InChI is InChI=1S/C18H24F3N5O3S/c1-4-12(2)15(24-14-8-5-7-13(11-14)18(19,20)21)16-17(26-29-25-16)22-9-6-10-23-30(3,27)28/h5,7-8,11-12,23H,4,6,9-10H2,1-3H3,(H,22,26)/b24-15+.
What are the key properties of N-[3-[[4-[C-butan-2-yl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]methanesulfonamide?
N-[3-[[4-[C-butan-2-yl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]methanesulfonamide has a molecular weight of 447.48 g/mol, XLogP of 3.61, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[C-butan-2-yl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]methanesulfonamide is sourced from PubChem (CID 90910716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).