N-[4-[4-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]phenyl]oxan-4-yl]-2-chloroacetamide

C18H25ClN2O3S — CID 156734342

IUPACN-[4-[4-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]phenyl]oxan-4-yl]-2-chloroacetamide
SMILESCC(C)(C)[S@](=O)/N=C/c1ccc(C2(NC(=O)CCl)CCOCC2)cc1
InChIInChI=1S/C18H25ClN2O3S/c1-17(2,3)25(23)20-13-14-4-6-15(7-5-14)18(21-16(22)12-19)8-10-24-11-9-18/h4-7,13H,8-12H2,1-3H3,(H,21,22)/b20-13+/t25-/m0/s1
InChIKeyCJANHTYCXVVHEX-VGNXUAKHSA-N
MW384.93 g/mol
LogP2.93
Rot. Bonds5

About N-[4-[4-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]phenyl]oxan-4-yl]-2-chloroacetamide

N-[4-[4-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]phenyl]oxan-4-yl]-2-chloroacetamide (PubChem CID 156734342) has the molecular formula C18H25ClN2O3S and a molecular weight of 384.93 g/mol. Its IUPAC name is N-[4-[4-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]phenyl]oxan-4-yl]-2-chloroacetamide.

Molecular Properties

Compound NameN-[4-[4-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]phenyl]oxan-4-yl]-2-chloroacetamide
PubChem CID156734342
Molecular FormulaC18H25ClN2O3S
Molecular Weight384.93 g/mol
Exact Mass384.13
IUPAC NameN-[4-[4-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]phenyl]oxan-4-yl]-2-chloroacetamide
SMILESCC(C)(C)[S@](=O)/N=C/c1ccc(C2(NC(=O)CCl)CCOCC2)cc1
InChIInChI=1S/C18H25ClN2O3S/c1-17(2,3)25(23)20-13-14-4-6-15(7-5-14)18(21-16(22)12-19)8-10-24-11-9-18/h4-7,13H,8-12H2,1-3H3,(H,21,22)/b20-13+/t25-/m0/s1
InChIKeyCJANHTYCXVVHEX-VGNXUAKHSA-N
XLogP2.93
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.93
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(NE)-N-[[4-(4-aminooxan-4-yl)phenyl]methylidene]-2-methylpropane-2-sulfinamide
CID 156734429
2-chloro-N-[4-(4-methanimidoylphenyl)oxan-4-yl]acetamide
CID 156734543
N-[[4-(4-aminooxan-4-yl)phenyl]methylidene]-2-methylpropane-2-sulfinamide
CID 172740208
Tert-butyl-[[4-[4-[(2-chloroacetyl)amino]oxan-4-yl]phenyl]methylideneamino]-oxidosulfanium
CID 174032711

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]phenyl]oxan-4-yl]-2-chloroacetamide?
The IUPAC name of N-[4-[4-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]phenyl]oxan-4-yl]-2-chloroacetamide (CID 156734342) is N-[4-[4-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]phenyl]oxan-4-yl]-2-chloroacetamide.
What is the SMILES notation for N-[4-[4-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]phenyl]oxan-4-yl]-2-chloroacetamide?
The canonical SMILES for N-[4-[4-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]phenyl]oxan-4-yl]-2-chloroacetamide is CC(C)(C)[S@](=O)/N=C/c1ccc(C2(NC(=O)CCl)CCOCC2)cc1.
What is the InChIKey of N-[4-[4-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]phenyl]oxan-4-yl]-2-chloroacetamide?
The InChIKey is CJANHTYCXVVHEX-VGNXUAKHSA-N. The full InChI is InChI=1S/C18H25ClN2O3S/c1-17(2,3)25(23)20-13-14-4-6-15(7-5-14)18(21-16(22)12-19)8-10-24-11-9-18/h4-7,13H,8-12H2,1-3H3,(H,21,22)/b20-13+/t25-/m0/s1.
What are the key properties of N-[4-[4-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]phenyl]oxan-4-yl]-2-chloroacetamide?
N-[4-[4-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]phenyl]oxan-4-yl]-2-chloroacetamide has a molecular weight of 384.93 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]phenyl]oxan-4-yl]-2-chloroacetamide is sourced from PubChem (CID 156734342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).