N-[4-[2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2-methoxyphenyl]propanamide

C22H24N4O6S2 — CID 3201476

IUPACN-[4-[2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2-methoxyphenyl]propanamide
SMILESCCC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccc(NS(=O)(=O)CC)cc3)o2)cc1OC
InChIInChI=1S/C22H24N4O6S2/c1-4-20(28)23-17-11-8-15(12-19(17)31-3)18(27)13-33-22-25-24-21(32-22)14-6-9-16(10-7-14)26-34(29,30)5-2/h6-12,26H,4-5,13H2,1-3H3,(H,23,28)
InChIKeyVDHIXDCBGBYNEY-UHFFFAOYSA-N
MW504.59 g/mol
LogP3.83
Rot. Bonds11

About N-[4-[2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2-methoxyphenyl]propanamide

N-[4-[2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2-methoxyphenyl]propanamide (PubChem CID 3201476) has the molecular formula C22H24N4O6S2 and a molecular weight of 504.59 g/mol. Its IUPAC name is N-[4-[2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2-methoxyphenyl]propanamide.

Molecular Properties

Compound NameN-[4-[2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2-methoxyphenyl]propanamide
PubChem CID3201476
Molecular FormulaC22H24N4O6S2
Molecular Weight504.59 g/mol
Exact Mass504.11
IUPAC NameN-[4-[2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2-methoxyphenyl]propanamide
SMILESCCC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccc(NS(=O)(=O)CC)cc3)o2)cc1OC
InChIInChI=1S/C22H24N4O6S2/c1-4-20(28)23-17-11-8-15(12-19(17)31-3)18(27)13-33-22-25-24-21(32-22)14-6-9-16(10-7-14)26-34(29,30)5-2/h6-12,26H,4-5,13H2,1-3H3,(H,23,28)
InChIKeyVDHIXDCBGBYNEY-UHFFFAOYSA-N
XLogP3.83
TPSA140.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2-methoxyphenyl]propanamide?
The IUPAC name of N-[4-[2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2-methoxyphenyl]propanamide (CID 3201476) is N-[4-[2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2-methoxyphenyl]propanamide.
What is the SMILES notation for N-[4-[2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2-methoxyphenyl]propanamide?
The canonical SMILES for N-[4-[2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2-methoxyphenyl]propanamide is CCC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccc(NS(=O)(=O)CC)cc3)o2)cc1OC.
What is the InChIKey of N-[4-[2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2-methoxyphenyl]propanamide?
The InChIKey is VDHIXDCBGBYNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O6S2/c1-4-20(28)23-17-11-8-15(12-19(17)31-3)18(27)13-33-22-25-24-21(32-22)14-6-9-16(10-7-14)26-34(29,30)5-2/h6-12,26H,4-5,13H2,1-3H3,(H,23,28).
What are the key properties of N-[4-[2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2-methoxyphenyl]propanamide?
N-[4-[2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2-methoxyphenyl]propanamide has a molecular weight of 504.59 g/mol, XLogP of 3.83, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2-methoxyphenyl]propanamide is sourced from PubChem (CID 3201476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).