(S)-2-methyl-N-[(1S)-1-(3-phenylmethoxy-1,2-oxazol-5-yl)prop-2-enyl]propane-2-sulfinamide

C17H22N2O3S — CID 121287997

IUPAC(S)-2-methyl-N-[(1S)-1-(3-phenylmethoxy-1,2-oxazol-5-yl)prop-2-enyl]propane-2-sulfinamide
SMILESC=C[C@H](N[S@@](=O)C(C)(C)C)c1cc(OCc2ccccc2)no1
InChIInChI=1S/C17H22N2O3S/c1-5-14(19-23(20)17(2,3)4)15-11-16(18-22-15)21-12-13-9-7-6-8-10-13/h5-11,14,19H,1,12H2,2-4H3/t14-,23-/m0/s1
InChIKeyXYLNPHHCCWNZNA-PSLXWICFSA-N
MW334.44 g/mol
LogP3.53
Rot. Bonds7

About (S)-2-methyl-N-[(1S)-1-(3-phenylmethoxy-1,2-oxazol-5-yl)prop-2-enyl]propane-2-sulfinamide

(S)-2-methyl-N-[(1S)-1-(3-phenylmethoxy-1,2-oxazol-5-yl)prop-2-enyl]propane-2-sulfinamide (PubChem CID 121287997) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is (S)-2-methyl-N-[(1S)-1-(3-phenylmethoxy-1,2-oxazol-5-yl)prop-2-enyl]propane-2-sulfinamide.

Molecular Properties

Compound Name(S)-2-methyl-N-[(1S)-1-(3-phenylmethoxy-1,2-oxazol-5-yl)prop-2-enyl]propane-2-sulfinamide
PubChem CID121287997
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Name(S)-2-methyl-N-[(1S)-1-(3-phenylmethoxy-1,2-oxazol-5-yl)prop-2-enyl]propane-2-sulfinamide
SMILESC=C[C@H](N[S@@](=O)C(C)(C)C)c1cc(OCc2ccccc2)no1
InChIInChI=1S/C17H22N2O3S/c1-5-14(19-23(20)17(2,3)4)15-11-16(18-22-15)21-12-13-9-7-6-8-10-13/h5-11,14,19H,1,12H2,2-4H3/t14-,23-/m0/s1
InChIKeyXYLNPHHCCWNZNA-PSLXWICFSA-N
XLogP3.53
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (S)-2-methyl-N-[(1S)-1-(3-phenylmethoxy-1,2-oxazol-5-yl)prop-2-enyl]propane-2-sulfinamide?
The IUPAC name of (S)-2-methyl-N-[(1S)-1-(3-phenylmethoxy-1,2-oxazol-5-yl)prop-2-enyl]propane-2-sulfinamide (CID 121287997) is (S)-2-methyl-N-[(1S)-1-(3-phenylmethoxy-1,2-oxazol-5-yl)prop-2-enyl]propane-2-sulfinamide.
What is the SMILES notation for (S)-2-methyl-N-[(1S)-1-(3-phenylmethoxy-1,2-oxazol-5-yl)prop-2-enyl]propane-2-sulfinamide?
The canonical SMILES for (S)-2-methyl-N-[(1S)-1-(3-phenylmethoxy-1,2-oxazol-5-yl)prop-2-enyl]propane-2-sulfinamide is C=C[C@H](N[S@@](=O)C(C)(C)C)c1cc(OCc2ccccc2)no1.
What is the InChIKey of (S)-2-methyl-N-[(1S)-1-(3-phenylmethoxy-1,2-oxazol-5-yl)prop-2-enyl]propane-2-sulfinamide?
The InChIKey is XYLNPHHCCWNZNA-PSLXWICFSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-5-14(19-23(20)17(2,3)4)15-11-16(18-22-15)21-12-13-9-7-6-8-10-13/h5-11,14,19H,1,12H2,2-4H3/t14-,23-/m0/s1.
What are the key properties of (S)-2-methyl-N-[(1S)-1-(3-phenylmethoxy-1,2-oxazol-5-yl)prop-2-enyl]propane-2-sulfinamide?
(S)-2-methyl-N-[(1S)-1-(3-phenylmethoxy-1,2-oxazol-5-yl)prop-2-enyl]propane-2-sulfinamide has a molecular weight of 334.44 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-2-methyl-N-[(1S)-1-(3-phenylmethoxy-1,2-oxazol-5-yl)prop-2-enyl]propane-2-sulfinamide is sourced from PubChem (CID 121287997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).