(5R)-N-[2-(methanesulfonamido)ethyl]-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide

C13H17N3O4S — CID 94569889

IUPAC(5R)-N-[2-(methanesulfonamido)ethyl]-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide
SMILESCS(=O)(=O)NCCNC(=O)C1=NO[C@@H](c2ccccc2)C1
InChIInChI=1S/C13H17N3O4S/c1-21(18,19)15-8-7-14-13(17)11-9-12(20-16-11)10-5-3-2-4-6-10/h2-6,12,15H,7-9H2,1H3,(H,14,17)/t12-/m1/s1
InChIKeyVTRZJEBQMWHVSK-GFCCVEGCSA-N
MW311.36 g/mol
LogP0.17
Rot. Bonds6

About (5R)-N-[2-(methanesulfonamido)ethyl]-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide

(5R)-N-[2-(methanesulfonamido)ethyl]-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide (PubChem CID 94569889) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is (5R)-N-[2-(methanesulfonamido)ethyl]-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name(5R)-N-[2-(methanesulfonamido)ethyl]-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide
PubChem CID94569889
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name(5R)-N-[2-(methanesulfonamido)ethyl]-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide
SMILESCS(=O)(=O)NCCNC(=O)C1=NO[C@@H](c2ccccc2)C1
InChIInChI=1S/C13H17N3O4S/c1-21(18,19)15-8-7-14-13(17)11-9-12(20-16-11)10-5-3-2-4-6-10/h2-6,12,15H,7-9H2,1H3,(H,14,17)/t12-/m1/s1
InChIKeyVTRZJEBQMWHVSK-GFCCVEGCSA-N
XLogP0.17
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-N-[2-(methanesulfonamido)ethyl]-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide?
The IUPAC name of (5R)-N-[2-(methanesulfonamido)ethyl]-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide (CID 94569889) is (5R)-N-[2-(methanesulfonamido)ethyl]-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide.
What is the SMILES notation for (5R)-N-[2-(methanesulfonamido)ethyl]-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide?
The canonical SMILES for (5R)-N-[2-(methanesulfonamido)ethyl]-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide is CS(=O)(=O)NCCNC(=O)C1=NO[C@@H](c2ccccc2)C1.
What is the InChIKey of (5R)-N-[2-(methanesulfonamido)ethyl]-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide?
The InChIKey is VTRZJEBQMWHVSK-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-21(18,19)15-8-7-14-13(17)11-9-12(20-16-11)10-5-3-2-4-6-10/h2-6,12,15H,7-9H2,1H3,(H,14,17)/t12-/m1/s1.
What are the key properties of (5R)-N-[2-(methanesulfonamido)ethyl]-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide?
(5R)-N-[2-(methanesulfonamido)ethyl]-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide has a molecular weight of 311.36 g/mol, XLogP of 0.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N-[2-(methanesulfonamido)ethyl]-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 94569889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).