3-[(1Z,3E)-1-amino-2-chloro-4-(trifluoromethyl)hexa-1,3,5-trienyl]-N-(4-methoxyphenyl)imidazole-4-sulfonamide

C17H16ClF3N4O3S — CID 89024484

IUPAC3-[(1Z,3E)-1-amino-2-chloro-4-(trifluoromethyl)hexa-1,3,5-trienyl]-N-(4-methoxyphenyl)imidazole-4-sulfonamide
SMILESC=C/C(=C\C(Cl)=C(/N)n1cncc1S(=O)(=O)Nc1ccc(OC)cc1)C(F)(F)F
InChIInChI=1S/C17H16ClF3N4O3S/c1-3-11(17(19,20)21)8-14(18)16(22)25-10-23-9-15(25)29(26,27)24-12-4-6-13(28-2)7-5-12/h3-10,24H,1,22H2,2H3/b11-8+,16-14-
InChIKeyWAEGYNYTLWZQRD-RVKFIKGJSA-N
MW448.85 g/mol
LogP3.69
Rot. Bonds7

About 3-[(1Z,3E)-1-amino-2-chloro-4-(trifluoromethyl)hexa-1,3,5-trienyl]-N-(4-methoxyphenyl)imidazole-4-sulfonamide

3-[(1Z,3E)-1-amino-2-chloro-4-(trifluoromethyl)hexa-1,3,5-trienyl]-N-(4-methoxyphenyl)imidazole-4-sulfonamide (PubChem CID 89024484) has the molecular formula C17H16ClF3N4O3S and a molecular weight of 448.85 g/mol. Its IUPAC name is 3-[(1Z,3E)-1-amino-2-chloro-4-(trifluoromethyl)hexa-1,3,5-trienyl]-N-(4-methoxyphenyl)imidazole-4-sulfonamide.

Molecular Properties

Compound Name3-[(1Z,3E)-1-amino-2-chloro-4-(trifluoromethyl)hexa-1,3,5-trienyl]-N-(4-methoxyphenyl)imidazole-4-sulfonamide
PubChem CID89024484
Molecular FormulaC17H16ClF3N4O3S
Molecular Weight448.85 g/mol
Exact Mass448.06
IUPAC Name3-[(1Z,3E)-1-amino-2-chloro-4-(trifluoromethyl)hexa-1,3,5-trienyl]-N-(4-methoxyphenyl)imidazole-4-sulfonamide
SMILESC=C/C(=C\C(Cl)=C(/N)n1cncc1S(=O)(=O)Nc1ccc(OC)cc1)C(F)(F)F
InChIInChI=1S/C17H16ClF3N4O3S/c1-3-11(17(19,20)21)8-14(18)16(22)25-10-23-9-15(25)29(26,27)24-12-4-6-13(28-2)7-5-12/h3-10,24H,1,22H2,2H3/b11-8+,16-14-
InChIKeyWAEGYNYTLWZQRD-RVKFIKGJSA-N
XLogP3.69
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.85
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1Z,3E)-1-amino-2-chloro-4-(trifluoromethyl)hexa-1,3,5-trienyl]-N-(4-methoxyphenyl)imidazole-4-sulfonamide?
The IUPAC name of 3-[(1Z,3E)-1-amino-2-chloro-4-(trifluoromethyl)hexa-1,3,5-trienyl]-N-(4-methoxyphenyl)imidazole-4-sulfonamide (CID 89024484) is 3-[(1Z,3E)-1-amino-2-chloro-4-(trifluoromethyl)hexa-1,3,5-trienyl]-N-(4-methoxyphenyl)imidazole-4-sulfonamide.
What is the SMILES notation for 3-[(1Z,3E)-1-amino-2-chloro-4-(trifluoromethyl)hexa-1,3,5-trienyl]-N-(4-methoxyphenyl)imidazole-4-sulfonamide?
The canonical SMILES for 3-[(1Z,3E)-1-amino-2-chloro-4-(trifluoromethyl)hexa-1,3,5-trienyl]-N-(4-methoxyphenyl)imidazole-4-sulfonamide is C=C/C(=C\C(Cl)=C(/N)n1cncc1S(=O)(=O)Nc1ccc(OC)cc1)C(F)(F)F.
What is the InChIKey of 3-[(1Z,3E)-1-amino-2-chloro-4-(trifluoromethyl)hexa-1,3,5-trienyl]-N-(4-methoxyphenyl)imidazole-4-sulfonamide?
The InChIKey is WAEGYNYTLWZQRD-RVKFIKGJSA-N. The full InChI is InChI=1S/C17H16ClF3N4O3S/c1-3-11(17(19,20)21)8-14(18)16(22)25-10-23-9-15(25)29(26,27)24-12-4-6-13(28-2)7-5-12/h3-10,24H,1,22H2,2H3/b11-8+,16-14-.
What are the key properties of 3-[(1Z,3E)-1-amino-2-chloro-4-(trifluoromethyl)hexa-1,3,5-trienyl]-N-(4-methoxyphenyl)imidazole-4-sulfonamide?
3-[(1Z,3E)-1-amino-2-chloro-4-(trifluoromethyl)hexa-1,3,5-trienyl]-N-(4-methoxyphenyl)imidazole-4-sulfonamide has a molecular weight of 448.85 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1Z,3E)-1-amino-2-chloro-4-(trifluoromethyl)hexa-1,3,5-trienyl]-N-(4-methoxyphenyl)imidazole-4-sulfonamide is sourced from PubChem (CID 89024484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).