N-[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]ethenesulfonamide

C24H24N4O4S — CID 58355028

IUPACN-[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]ethenesulfonamide
SMILES[C-]#[N+]c1cc(-c2nc(-c3cccc4c3CCC[C@H]4NS(=O)(=O)C=C)no2)ccc1OC(C)C
InChIInChI=1S/C24H24N4O4S/c1-5-33(29,30)28-20-11-7-8-17-18(20)9-6-10-19(17)23-26-24(32-27-23)16-12-13-22(31-15(2)3)21(14-16)25-4/h5-6,9-10,12-15,20,28H,1,7-8,11H2,2-3H3/t20-/m1/s1
InChIKeySOSNQCOBABYRRL-HXUWFJFHSA-N
MW464.55 g/mol
LogP5.18
Rot. Bonds7

About N-[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]ethenesulfonamide

N-[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]ethenesulfonamide (PubChem CID 58355028) has the molecular formula C24H24N4O4S and a molecular weight of 464.55 g/mol. Its IUPAC name is N-[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]ethenesulfonamide.

Molecular Properties

Compound NameN-[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]ethenesulfonamide
PubChem CID58355028
Molecular FormulaC24H24N4O4S
Molecular Weight464.55 g/mol
Exact Mass464.15
IUPAC NameN-[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]ethenesulfonamide
SMILES[C-]#[N+]c1cc(-c2nc(-c3cccc4c3CCC[C@H]4NS(=O)(=O)C=C)no2)ccc1OC(C)C
InChIInChI=1S/C24H24N4O4S/c1-5-33(29,30)28-20-11-7-8-17-18(20)9-6-10-19(17)23-26-24(32-27-23)16-12-13-22(31-15(2)3)21(14-16)25-4/h5-6,9-10,12-15,20,28H,1,7-8,11H2,2-3H3/t20-/m1/s1
InChIKeySOSNQCOBABYRRL-HXUWFJFHSA-N
XLogP5.18
TPSA98.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.55
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]ethenesulfonamide?
The IUPAC name of N-[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]ethenesulfonamide (CID 58355028) is N-[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]ethenesulfonamide.
What is the SMILES notation for N-[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]ethenesulfonamide?
The canonical SMILES for N-[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]ethenesulfonamide is [C-]#[N+]c1cc(-c2nc(-c3cccc4c3CCC[C@H]4NS(=O)(=O)C=C)no2)ccc1OC(C)C.
What is the InChIKey of N-[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]ethenesulfonamide?
The InChIKey is SOSNQCOBABYRRL-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H24N4O4S/c1-5-33(29,30)28-20-11-7-8-17-18(20)9-6-10-19(17)23-26-24(32-27-23)16-12-13-22(31-15(2)3)21(14-16)25-4/h5-6,9-10,12-15,20,28H,1,7-8,11H2,2-3H3/t20-/m1/s1.
What are the key properties of N-[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]ethenesulfonamide?
N-[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]ethenesulfonamide has a molecular weight of 464.55 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]ethenesulfonamide is sourced from PubChem (CID 58355028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).