N-[2-[3-[1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide

C22H25F3N4O3S — CID 56836593

IUPACN-[2-[3-[1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NCCOc2cccc(C(CN)Cc3cccc(C(F)(F)F)c3)c2)c1
InChIInChI=1S/C22H25F3N4O3S/c1-29-14-21(27-15-29)33(30,31)28-8-9-32-20-7-3-5-17(12-20)18(13-26)10-16-4-2-6-19(11-16)22(23,24)25/h2-7,11-12,14-15,18,28H,8-10,13,26H2,1H3
InChIKeyNSHUYSXZUJRBBM-UHFFFAOYSA-N
MW482.53 g/mol
LogP3.08
Rot. Bonds10

About N-[2-[3-[1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide

N-[2-[3-[1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide (PubChem CID 56836593) has the molecular formula C22H25F3N4O3S and a molecular weight of 482.53 g/mol. Its IUPAC name is N-[2-[3-[1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-[3-[1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide
PubChem CID56836593
Molecular FormulaC22H25F3N4O3S
Molecular Weight482.53 g/mol
Exact Mass482.16
IUPAC NameN-[2-[3-[1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NCCOc2cccc(C(CN)Cc3cccc(C(F)(F)F)c3)c2)c1
InChIInChI=1S/C22H25F3N4O3S/c1-29-14-21(27-15-29)33(30,31)28-8-9-32-20-7-3-5-17(12-20)18(13-26)10-16-4-2-6-19(11-16)22(23,24)25/h2-7,11-12,14-15,18,28H,8-10,13,26H2,1H3
InChIKeyNSHUYSXZUJRBBM-UHFFFAOYSA-N
XLogP3.08
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[2-[3-[1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide (CID 56836593) is N-[2-[3-[1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[2-[3-[1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[2-[3-[1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)NCCOc2cccc(C(CN)Cc3cccc(C(F)(F)F)c3)c2)c1.
What is the InChIKey of N-[2-[3-[1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide?
The InChIKey is NSHUYSXZUJRBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O3S/c1-29-14-21(27-15-29)33(30,31)28-8-9-32-20-7-3-5-17(12-20)18(13-26)10-16-4-2-6-19(11-16)22(23,24)25/h2-7,11-12,14-15,18,28H,8-10,13,26H2,1H3.
What are the key properties of N-[2-[3-[1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide?
N-[2-[3-[1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide has a molecular weight of 482.53 g/mol, XLogP of 3.08, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 56836593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).