5-(propan-2-ylsulfonylamino)-N-[(2Z,4E)-4-(trifluoromethoxy)hepta-2,4,6-trienyl]pentanamide

C16H25F3N2O4S — CID 89214982

IUPAC5-(propan-2-ylsulfonylamino)-N-[(2Z,4E)-4-(trifluoromethoxy)hepta-2,4,6-trienyl]pentanamide
SMILESC=C/C=C(\C=C/CNC(=O)CCCCNS(=O)(=O)C(C)C)OC(F)(F)F
InChIInChI=1S/C16H25F3N2O4S/c1-4-8-14(25-16(17,18)19)9-7-11-20-15(22)10-5-6-12-21-26(23,24)13(2)3/h4,7-9,13,21H,1,5-6,10-12H2,2-3H3,(H,20,22)/b9-7-,14-8+
InChIKeyGZFWSLAYULVIAO-JIAHQVGESA-N
MW398.45 g/mol
LogP2.76
Rot. Bonds12

About 5-(propan-2-ylsulfonylamino)-N-[(2Z,4E)-4-(trifluoromethoxy)hepta-2,4,6-trienyl]pentanamide

5-(propan-2-ylsulfonylamino)-N-[(2Z,4E)-4-(trifluoromethoxy)hepta-2,4,6-trienyl]pentanamide (PubChem CID 89214982) has the molecular formula C16H25F3N2O4S and a molecular weight of 398.45 g/mol. Its IUPAC name is 5-(propan-2-ylsulfonylamino)-N-[(2Z,4E)-4-(trifluoromethoxy)hepta-2,4,6-trienyl]pentanamide.

Molecular Properties

Compound Name5-(propan-2-ylsulfonylamino)-N-[(2Z,4E)-4-(trifluoromethoxy)hepta-2,4,6-trienyl]pentanamide
PubChem CID89214982
Molecular FormulaC16H25F3N2O4S
Molecular Weight398.45 g/mol
Exact Mass398.15
IUPAC Name5-(propan-2-ylsulfonylamino)-N-[(2Z,4E)-4-(trifluoromethoxy)hepta-2,4,6-trienyl]pentanamide
SMILESC=C/C=C(\C=C/CNC(=O)CCCCNS(=O)(=O)C(C)C)OC(F)(F)F
InChIInChI=1S/C16H25F3N2O4S/c1-4-8-14(25-16(17,18)19)9-7-11-20-15(22)10-5-6-12-21-26(23,24)13(2)3/h4,7-9,13,21H,1,5-6,10-12H2,2-3H3,(H,20,22)/b9-7-,14-8+
InChIKeyGZFWSLAYULVIAO-JIAHQVGESA-N
XLogP2.76
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[(2E,4Z)-2,6-difluorohexa-2,4-dienyl]-5-(propan-2-ylsulfonylamino)pentanamide
CID 89214868
N-[(3Z,5E)-5-methoxyhepta-1,3,5-trien-2-yl]-5-(propan-2-ylsulfonylamino)pentanamide
CID 89215017

Frequently Asked Questions

What is the IUPAC name of 5-(propan-2-ylsulfonylamino)-N-[(2Z,4E)-4-(trifluoromethoxy)hepta-2,4,6-trienyl]pentanamide?
The IUPAC name of 5-(propan-2-ylsulfonylamino)-N-[(2Z,4E)-4-(trifluoromethoxy)hepta-2,4,6-trienyl]pentanamide (CID 89214982) is 5-(propan-2-ylsulfonylamino)-N-[(2Z,4E)-4-(trifluoromethoxy)hepta-2,4,6-trienyl]pentanamide.
What is the SMILES notation for 5-(propan-2-ylsulfonylamino)-N-[(2Z,4E)-4-(trifluoromethoxy)hepta-2,4,6-trienyl]pentanamide?
The canonical SMILES for 5-(propan-2-ylsulfonylamino)-N-[(2Z,4E)-4-(trifluoromethoxy)hepta-2,4,6-trienyl]pentanamide is C=C/C=C(\C=C/CNC(=O)CCCCNS(=O)(=O)C(C)C)OC(F)(F)F.
What is the InChIKey of 5-(propan-2-ylsulfonylamino)-N-[(2Z,4E)-4-(trifluoromethoxy)hepta-2,4,6-trienyl]pentanamide?
The InChIKey is GZFWSLAYULVIAO-JIAHQVGESA-N. The full InChI is InChI=1S/C16H25F3N2O4S/c1-4-8-14(25-16(17,18)19)9-7-11-20-15(22)10-5-6-12-21-26(23,24)13(2)3/h4,7-9,13,21H,1,5-6,10-12H2,2-3H3,(H,20,22)/b9-7-,14-8+.
What are the key properties of 5-(propan-2-ylsulfonylamino)-N-[(2Z,4E)-4-(trifluoromethoxy)hepta-2,4,6-trienyl]pentanamide?
5-(propan-2-ylsulfonylamino)-N-[(2Z,4E)-4-(trifluoromethoxy)hepta-2,4,6-trienyl]pentanamide has a molecular weight of 398.45 g/mol, XLogP of 2.76, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(propan-2-ylsulfonylamino)-N-[(2Z,4E)-4-(trifluoromethoxy)hepta-2,4,6-trienyl]pentanamide is sourced from PubChem (CID 89214982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).