2-[1-(methanesulfonamido)ethylideneamino]-N-[(2S)-1-oxo-1-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-2-yl]acetamide

C17H21N5O5S — CID 70333691

IUPAC2-[1-(methanesulfonamido)ethylideneamino]-N-[(2S)-1-oxo-1-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-2-yl]acetamide
SMILESCC[C@H](NC(=O)C/N=C(\C)NS(C)(=O)=O)C(=O)c1nc(-c2ccccc2)no1
InChIInChI=1S/C17H21N5O5S/c1-4-13(19-14(23)10-18-11(2)22-28(3,25)26)15(24)17-20-16(21-27-17)12-8-6-5-7-9-12/h5-9,13H,4,10H2,1-3H3,(H,18,22)(H,19,23)/t13-/m0/s1
InChIKeyNFEKSZSVFKHVQS-ZDUSSCGKSA-N
MW407.45 g/mol
LogP0.78
Rot. Bonds8

About 2-[1-(methanesulfonamido)ethylideneamino]-N-[(2S)-1-oxo-1-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-2-yl]acetamide

2-[1-(methanesulfonamido)ethylideneamino]-N-[(2S)-1-oxo-1-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-2-yl]acetamide (PubChem CID 70333691) has the molecular formula C17H21N5O5S and a molecular weight of 407.45 g/mol. Its IUPAC name is 2-[1-(methanesulfonamido)ethylideneamino]-N-[(2S)-1-oxo-1-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-2-yl]acetamide.

Molecular Properties

Compound Name2-[1-(methanesulfonamido)ethylideneamino]-N-[(2S)-1-oxo-1-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-2-yl]acetamide
PubChem CID70333691
Molecular FormulaC17H21N5O5S
Molecular Weight407.45 g/mol
Exact Mass407.13
IUPAC Name2-[1-(methanesulfonamido)ethylideneamino]-N-[(2S)-1-oxo-1-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-2-yl]acetamide
SMILESCC[C@H](NC(=O)C/N=C(\C)NS(C)(=O)=O)C(=O)c1nc(-c2ccccc2)no1
InChIInChI=1S/C17H21N5O5S/c1-4-13(19-14(23)10-18-11(2)22-28(3,25)26)15(24)17-20-16(21-27-17)12-8-6-5-7-9-12/h5-9,13H,4,10H2,1-3H3,(H,18,22)(H,19,23)/t13-/m0/s1
InChIKeyNFEKSZSVFKHVQS-ZDUSSCGKSA-N
XLogP0.78
TPSA143.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(methanesulfonamido)ethylideneamino]-N-[(2S)-1-oxo-1-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-2-yl]acetamide?
The IUPAC name of 2-[1-(methanesulfonamido)ethylideneamino]-N-[(2S)-1-oxo-1-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-2-yl]acetamide (CID 70333691) is 2-[1-(methanesulfonamido)ethylideneamino]-N-[(2S)-1-oxo-1-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-2-yl]acetamide.
What is the SMILES notation for 2-[1-(methanesulfonamido)ethylideneamino]-N-[(2S)-1-oxo-1-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-2-yl]acetamide?
The canonical SMILES for 2-[1-(methanesulfonamido)ethylideneamino]-N-[(2S)-1-oxo-1-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-2-yl]acetamide is CC[C@H](NC(=O)C/N=C(\C)NS(C)(=O)=O)C(=O)c1nc(-c2ccccc2)no1.
What is the InChIKey of 2-[1-(methanesulfonamido)ethylideneamino]-N-[(2S)-1-oxo-1-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-2-yl]acetamide?
The InChIKey is NFEKSZSVFKHVQS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21N5O5S/c1-4-13(19-14(23)10-18-11(2)22-28(3,25)26)15(24)17-20-16(21-27-17)12-8-6-5-7-9-12/h5-9,13H,4,10H2,1-3H3,(H,18,22)(H,19,23)/t13-/m0/s1.
What are the key properties of 2-[1-(methanesulfonamido)ethylideneamino]-N-[(2S)-1-oxo-1-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-2-yl]acetamide?
2-[1-(methanesulfonamido)ethylideneamino]-N-[(2S)-1-oxo-1-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-2-yl]acetamide has a molecular weight of 407.45 g/mol, XLogP of 0.78, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(methanesulfonamido)ethylideneamino]-N-[(2S)-1-oxo-1-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-2-yl]acetamide is sourced from PubChem (CID 70333691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).