N-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]-3-phenyl-1,2-oxazole-5-carboxamide

C27H24N2O4S — CID 46882173

IUPACN-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]-3-phenyl-1,2-oxazole-5-carboxamide
SMILESO=C(N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)c1cc(-c2ccccc2)no1
InChIInChI=1S/C27H24N2O4S/c30-27(26-20-25(29-33-26)22-12-6-2-7-13-22)28-23(17-16-21-10-4-1-5-11-21)18-19-34(31,32)24-14-8-3-9-15-24/h1-15,18-20,23H,16-17H2,(H,28,30)/b19-18+/t23-/m0/s1
InChIKeyYXUCVBFMUXLRDL-AWXSUDRSSA-N
MW472.57 g/mol
LogP5.06
Rot. Bonds9

About N-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]-3-phenyl-1,2-oxazole-5-carboxamide

N-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]-3-phenyl-1,2-oxazole-5-carboxamide (PubChem CID 46882173) has the molecular formula C27H24N2O4S and a molecular weight of 472.57 g/mol. Its IUPAC name is N-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]-3-phenyl-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]-3-phenyl-1,2-oxazole-5-carboxamide
PubChem CID46882173
Molecular FormulaC27H24N2O4S
Molecular Weight472.57 g/mol
Exact Mass472.15
IUPAC NameN-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]-3-phenyl-1,2-oxazole-5-carboxamide
SMILESO=C(N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)c1cc(-c2ccccc2)no1
InChIInChI=1S/C27H24N2O4S/c30-27(26-20-25(29-33-26)22-12-6-2-7-13-22)28-23(17-16-21-10-4-1-5-11-21)18-19-34(31,32)24-14-8-3-9-15-24/h1-15,18-20,23H,16-17H2,(H,28,30)/b19-18+/t23-/m0/s1
InChIKeyYXUCVBFMUXLRDL-AWXSUDRSSA-N
XLogP5.06
TPSA89.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.57
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]-3-phenyl-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]-3-phenyl-1,2-oxazole-5-carboxamide (CID 46882173) is N-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]-3-phenyl-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]-3-phenyl-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]-3-phenyl-1,2-oxazole-5-carboxamide is O=C(N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)c1cc(-c2ccccc2)no1.
What is the InChIKey of N-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]-3-phenyl-1,2-oxazole-5-carboxamide?
The InChIKey is YXUCVBFMUXLRDL-AWXSUDRSSA-N. The full InChI is InChI=1S/C27H24N2O4S/c30-27(26-20-25(29-33-26)22-12-6-2-7-13-22)28-23(17-16-21-10-4-1-5-11-21)18-19-34(31,32)24-14-8-3-9-15-24/h1-15,18-20,23H,16-17H2,(H,28,30)/b19-18+/t23-/m0/s1.
What are the key properties of N-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]-3-phenyl-1,2-oxazole-5-carboxamide?
N-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]-3-phenyl-1,2-oxazole-5-carboxamide has a molecular weight of 472.57 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]-3-phenyl-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 46882173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).