2-[(4-fluorophenyl)sulfonyl-methylamino]-N-[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide

C19H26FN3O3S — CID 23328042

IUPAC2-[(4-fluorophenyl)sulfonyl-methylamino]-N-[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide
SMILESCN(CC(=O)N/N=C1/C[C@H]2CC[C@@]1(C)C2(C)C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C19H26FN3O3S/c1-18(2)13-9-10-19(18,3)16(11-13)21-22-17(24)12-23(4)27(25,26)15-7-5-14(20)6-8-15/h5-8,13H,9-12H2,1-4H3,(H,22,24)/b21-16-/t13-,19-/m1/s1
InChIKeyUOSPFDUBFRDFHP-MOXWAMRRSA-N
MW395.50 g/mol
LogP2.76
Rot. Bonds5

About 2-[(4-fluorophenyl)sulfonyl-methylamino]-N-[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide

2-[(4-fluorophenyl)sulfonyl-methylamino]-N-[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide (PubChem CID 23328042) has the molecular formula C19H26FN3O3S and a molecular weight of 395.50 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)sulfonyl-methylamino]-N-[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)sulfonyl-methylamino]-N-[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide
PubChem CID23328042
Molecular FormulaC19H26FN3O3S
Molecular Weight395.50 g/mol
Exact Mass395.17
IUPAC Name2-[(4-fluorophenyl)sulfonyl-methylamino]-N-[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide
SMILESCN(CC(=O)N/N=C1/C[C@H]2CC[C@@]1(C)C2(C)C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C19H26FN3O3S/c1-18(2)13-9-10-19(18,3)16(11-13)21-22-17(24)12-23(4)27(25,26)15-7-5-14(20)6-8-15/h5-8,13H,9-12H2,1-4H3,(H,22,24)/b21-16-/t13-,19-/m1/s1
InChIKeyUOSPFDUBFRDFHP-MOXWAMRRSA-N
XLogP2.76
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)sulfonyl-methylamino]-N-[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide?
The IUPAC name of 2-[(4-fluorophenyl)sulfonyl-methylamino]-N-[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide (CID 23328042) is 2-[(4-fluorophenyl)sulfonyl-methylamino]-N-[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide.
What is the SMILES notation for 2-[(4-fluorophenyl)sulfonyl-methylamino]-N-[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide?
The canonical SMILES for 2-[(4-fluorophenyl)sulfonyl-methylamino]-N-[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide is CN(CC(=O)N/N=C1/C[C@H]2CC[C@@]1(C)C2(C)C)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)sulfonyl-methylamino]-N-[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide?
The InChIKey is UOSPFDUBFRDFHP-MOXWAMRRSA-N. The full InChI is InChI=1S/C19H26FN3O3S/c1-18(2)13-9-10-19(18,3)16(11-13)21-22-17(24)12-23(4)27(25,26)15-7-5-14(20)6-8-15/h5-8,13H,9-12H2,1-4H3,(H,22,24)/b21-16-/t13-,19-/m1/s1.
What are the key properties of 2-[(4-fluorophenyl)sulfonyl-methylamino]-N-[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide?
2-[(4-fluorophenyl)sulfonyl-methylamino]-N-[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide has a molecular weight of 395.50 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)sulfonyl-methylamino]-N-[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide is sourced from PubChem (CID 23328042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).