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

C16H13Cl2F3N4O2S — CID 89024426

IUPAC3-[(1Z,3E)-1-amino-2-chloro-4-(trifluoromethyl)hexa-1,3,5-trienyl]-N-(3-chlorophenyl)imidazole-4-sulfonamide
SMILESC=C/C(=C\C(Cl)=C(/N)n1cncc1S(=O)(=O)Nc1cccc(Cl)c1)C(F)(F)F
InChIInChI=1S/C16H13Cl2F3N4O2S/c1-2-10(16(19,20)21)6-13(18)15(22)25-9-23-8-14(25)28(26,27)24-12-5-3-4-11(17)7-12/h2-9,24H,1,22H2/b10-6+,15-13-
InChIKeyFDEVPOLKNXJPHQ-YVXGUKKJSA-N
MW453.27 g/mol
LogP4.34
Rot. Bonds6

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

3-[(1Z,3E)-1-amino-2-chloro-4-(trifluoromethyl)hexa-1,3,5-trienyl]-N-(3-chlorophenyl)imidazole-4-sulfonamide (PubChem CID 89024426) has the molecular formula C16H13Cl2F3N4O2S and a molecular weight of 453.27 g/mol. Its IUPAC name is 3-[(1Z,3E)-1-amino-2-chloro-4-(trifluoromethyl)hexa-1,3,5-trienyl]-N-(3-chlorophenyl)imidazole-4-sulfonamide.

Molecular Properties

Compound Name3-[(1Z,3E)-1-amino-2-chloro-4-(trifluoromethyl)hexa-1,3,5-trienyl]-N-(3-chlorophenyl)imidazole-4-sulfonamide
PubChem CID89024426
Molecular FormulaC16H13Cl2F3N4O2S
Molecular Weight453.27 g/mol
Exact Mass452.01
IUPAC Name3-[(1Z,3E)-1-amino-2-chloro-4-(trifluoromethyl)hexa-1,3,5-trienyl]-N-(3-chlorophenyl)imidazole-4-sulfonamide
SMILESC=C/C(=C\C(Cl)=C(/N)n1cncc1S(=O)(=O)Nc1cccc(Cl)c1)C(F)(F)F
InChIInChI=1S/C16H13Cl2F3N4O2S/c1-2-10(16(19,20)21)6-13(18)15(22)25-9-23-8-14(25)28(26,27)24-12-5-3-4-11(17)7-12/h2-9,24H,1,22H2/b10-6+,15-13-
InChIKeyFDEVPOLKNXJPHQ-YVXGUKKJSA-N
XLogP4.34
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.27
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3-chlorophenyl)imidazole-4-sulfonamide?
The IUPAC name of 3-[(1Z,3E)-1-amino-2-chloro-4-(trifluoromethyl)hexa-1,3,5-trienyl]-N-(3-chlorophenyl)imidazole-4-sulfonamide (CID 89024426) is 3-[(1Z,3E)-1-amino-2-chloro-4-(trifluoromethyl)hexa-1,3,5-trienyl]-N-(3-chlorophenyl)imidazole-4-sulfonamide.
What is the SMILES notation for 3-[(1Z,3E)-1-amino-2-chloro-4-(trifluoromethyl)hexa-1,3,5-trienyl]-N-(3-chlorophenyl)imidazole-4-sulfonamide?
The canonical SMILES for 3-[(1Z,3E)-1-amino-2-chloro-4-(trifluoromethyl)hexa-1,3,5-trienyl]-N-(3-chlorophenyl)imidazole-4-sulfonamide is C=C/C(=C\C(Cl)=C(/N)n1cncc1S(=O)(=O)Nc1cccc(Cl)c1)C(F)(F)F.
What is the InChIKey of 3-[(1Z,3E)-1-amino-2-chloro-4-(trifluoromethyl)hexa-1,3,5-trienyl]-N-(3-chlorophenyl)imidazole-4-sulfonamide?
The InChIKey is FDEVPOLKNXJPHQ-YVXGUKKJSA-N. The full InChI is InChI=1S/C16H13Cl2F3N4O2S/c1-2-10(16(19,20)21)6-13(18)15(22)25-9-23-8-14(25)28(26,27)24-12-5-3-4-11(17)7-12/h2-9,24H,1,22H2/b10-6+,15-13-.
What are the key properties of 3-[(1Z,3E)-1-amino-2-chloro-4-(trifluoromethyl)hexa-1,3,5-trienyl]-N-(3-chlorophenyl)imidazole-4-sulfonamide?
3-[(1Z,3E)-1-amino-2-chloro-4-(trifluoromethyl)hexa-1,3,5-trienyl]-N-(3-chlorophenyl)imidazole-4-sulfonamide has a molecular weight of 453.27 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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-(3-chlorophenyl)imidazole-4-sulfonamide is sourced from PubChem (CID 89024426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).