[(3R,4S)-4-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]-3-naphthalen-2-yl-1,5-diphenylpent-1-yn-3-yl] benzoate

C44H35NO4S — CID 102485732

IUPAC[(3R,4S)-4-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]-3-naphthalen-2-yl-1,5-diphenylpent-1-yn-3-yl] benzoate
SMILESC#CCN([C@@H](Cc1ccccc1)[C@@](C#Cc1ccccc1)(OC(=O)c1ccccc1)c1ccc2ccccc2c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C44H35NO4S/c1-3-31-45(50(47,48)41-27-23-34(2)24-28-41)42(32-36-17-9-5-10-18-36)44(30-29-35-15-7-4-8-16-35,49-43(46)38-20-11-6-12-21-38)40-26-25-37-19-13-14-22-39(37)33-40/h1,4-28,33,42H,31-32H2,2H3/t42-,44-/m0/s1
InChIKeyWSNUPQINAMPNPE-YMJVKMAGSA-N
MW673.83 g/mol
LogP8.19
Rot. Bonds10

About [(3R,4S)-4-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]-3-naphthalen-2-yl-1,5-diphenylpent-1-yn-3-yl] benzoate

[(3R,4S)-4-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]-3-naphthalen-2-yl-1,5-diphenylpent-1-yn-3-yl] benzoate (PubChem CID 102485732) has the molecular formula C44H35NO4S and a molecular weight of 673.83 g/mol. Its IUPAC name is [(3R,4S)-4-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]-3-naphthalen-2-yl-1,5-diphenylpent-1-yn-3-yl] benzoate.

Molecular Properties

Compound Name[(3R,4S)-4-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]-3-naphthalen-2-yl-1,5-diphenylpent-1-yn-3-yl] benzoate
PubChem CID102485732
Molecular FormulaC44H35NO4S
Molecular Weight673.83 g/mol
Exact Mass673.23
IUPAC Name[(3R,4S)-4-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]-3-naphthalen-2-yl-1,5-diphenylpent-1-yn-3-yl] benzoate
SMILESC#CCN([C@@H](Cc1ccccc1)[C@@](C#Cc1ccccc1)(OC(=O)c1ccccc1)c1ccc2ccccc2c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C44H35NO4S/c1-3-31-45(50(47,48)41-27-23-34(2)24-28-41)42(32-36-17-9-5-10-18-36)44(30-29-35-15-7-4-8-16-35,49-43(46)38-20-11-6-12-21-38)40-26-25-37-19-13-14-22-39(37)33-40/h1,4-28,33,42H,31-32H2,2H3/t42-,44-/m0/s1
InChIKeyWSNUPQINAMPNPE-YMJVKMAGSA-N
XLogP8.19
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.83
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]-3-naphthalen-2-yl-1,5-diphenylpent-1-yn-3-yl] benzoate?
The IUPAC name of [(3R,4S)-4-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]-3-naphthalen-2-yl-1,5-diphenylpent-1-yn-3-yl] benzoate (CID 102485732) is [(3R,4S)-4-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]-3-naphthalen-2-yl-1,5-diphenylpent-1-yn-3-yl] benzoate.
What is the SMILES notation for [(3R,4S)-4-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]-3-naphthalen-2-yl-1,5-diphenylpent-1-yn-3-yl] benzoate?
The canonical SMILES for [(3R,4S)-4-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]-3-naphthalen-2-yl-1,5-diphenylpent-1-yn-3-yl] benzoate is C#CCN([C@@H](Cc1ccccc1)[C@@](C#Cc1ccccc1)(OC(=O)c1ccccc1)c1ccc2ccccc2c1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(3R,4S)-4-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]-3-naphthalen-2-yl-1,5-diphenylpent-1-yn-3-yl] benzoate?
The InChIKey is WSNUPQINAMPNPE-YMJVKMAGSA-N. The full InChI is InChI=1S/C44H35NO4S/c1-3-31-45(50(47,48)41-27-23-34(2)24-28-41)42(32-36-17-9-5-10-18-36)44(30-29-35-15-7-4-8-16-35,49-43(46)38-20-11-6-12-21-38)40-26-25-37-19-13-14-22-39(37)33-40/h1,4-28,33,42H,31-32H2,2H3/t42-,44-/m0/s1.
What are the key properties of [(3R,4S)-4-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]-3-naphthalen-2-yl-1,5-diphenylpent-1-yn-3-yl] benzoate?
[(3R,4S)-4-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]-3-naphthalen-2-yl-1,5-diphenylpent-1-yn-3-yl] benzoate has a molecular weight of 673.83 g/mol, XLogP of 8.19, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]-3-naphthalen-2-yl-1,5-diphenylpent-1-yn-3-yl] benzoate is sourced from PubChem (CID 102485732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).