[(3S,4S)-3-ethyl-1-(4-fluorophenyl)-6-methyl-4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]hept-1-yn-3-yl] benzoate

C33H36FNO4S — CID 56599414

IUPAC[(3S,4S)-3-ethyl-1-(4-fluorophenyl)-6-methyl-4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]hept-1-yn-3-yl] benzoate
SMILESC=CCN([C@@H](CC(C)C)[C@@](C#Cc1ccc(F)cc1)(CC)OC(=O)c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C33H36FNO4S/c1-6-23-35(40(37,38)30-19-13-26(5)14-20-30)31(24-25(3)4)33(7-2,22-21-27-15-17-29(34)18-16-27)39-32(36)28-11-9-8-10-12-28/h6,8-20,25,31H,1,7,23-24H2,2-5H3/t31-,33-/m0/s1
InChIKeyUCLIXAYBAOFCPD-WEZIJMHWSA-N
MW561.72 g/mol
LogP6.78
Rot. Bonds11

About [(3S,4S)-3-ethyl-1-(4-fluorophenyl)-6-methyl-4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]hept-1-yn-3-yl] benzoate

[(3S,4S)-3-ethyl-1-(4-fluorophenyl)-6-methyl-4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]hept-1-yn-3-yl] benzoate (PubChem CID 56599414) has the molecular formula C33H36FNO4S and a molecular weight of 561.72 g/mol. Its IUPAC name is [(3S,4S)-3-ethyl-1-(4-fluorophenyl)-6-methyl-4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]hept-1-yn-3-yl] benzoate.

Molecular Properties

Compound Name[(3S,4S)-3-ethyl-1-(4-fluorophenyl)-6-methyl-4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]hept-1-yn-3-yl] benzoate
PubChem CID56599414
Molecular FormulaC33H36FNO4S
Molecular Weight561.72 g/mol
Exact Mass561.23
IUPAC Name[(3S,4S)-3-ethyl-1-(4-fluorophenyl)-6-methyl-4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]hept-1-yn-3-yl] benzoate
SMILESC=CCN([C@@H](CC(C)C)[C@@](C#Cc1ccc(F)cc1)(CC)OC(=O)c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C33H36FNO4S/c1-6-23-35(40(37,38)30-19-13-26(5)14-20-30)31(24-25(3)4)33(7-2,22-21-27-15-17-29(34)18-16-27)39-32(36)28-11-9-8-10-12-28/h6,8-20,25,31H,1,7,23-24H2,2-5H3/t31-,33-/m0/s1
InChIKeyUCLIXAYBAOFCPD-WEZIJMHWSA-N
XLogP6.78
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.72
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-ethyl-1-(4-fluorophenyl)-6-methyl-4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]hept-1-yn-3-yl] benzoate?
The IUPAC name of [(3S,4S)-3-ethyl-1-(4-fluorophenyl)-6-methyl-4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]hept-1-yn-3-yl] benzoate (CID 56599414) is [(3S,4S)-3-ethyl-1-(4-fluorophenyl)-6-methyl-4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]hept-1-yn-3-yl] benzoate.
What is the SMILES notation for [(3S,4S)-3-ethyl-1-(4-fluorophenyl)-6-methyl-4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]hept-1-yn-3-yl] benzoate?
The canonical SMILES for [(3S,4S)-3-ethyl-1-(4-fluorophenyl)-6-methyl-4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]hept-1-yn-3-yl] benzoate is C=CCN([C@@H](CC(C)C)[C@@](C#Cc1ccc(F)cc1)(CC)OC(=O)c1ccccc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(3S,4S)-3-ethyl-1-(4-fluorophenyl)-6-methyl-4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]hept-1-yn-3-yl] benzoate?
The InChIKey is UCLIXAYBAOFCPD-WEZIJMHWSA-N. The full InChI is InChI=1S/C33H36FNO4S/c1-6-23-35(40(37,38)30-19-13-26(5)14-20-30)31(24-25(3)4)33(7-2,22-21-27-15-17-29(34)18-16-27)39-32(36)28-11-9-8-10-12-28/h6,8-20,25,31H,1,7,23-24H2,2-5H3/t31-,33-/m0/s1.
What are the key properties of [(3S,4S)-3-ethyl-1-(4-fluorophenyl)-6-methyl-4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]hept-1-yn-3-yl] benzoate?
[(3S,4S)-3-ethyl-1-(4-fluorophenyl)-6-methyl-4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]hept-1-yn-3-yl] benzoate has a molecular weight of 561.72 g/mol, XLogP of 6.78, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-ethyl-1-(4-fluorophenyl)-6-methyl-4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]hept-1-yn-3-yl] benzoate is sourced from PubChem (CID 56599414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).