(NE,R)-N-[4-(4-hydroxy-3-propan-2-yloxyphenyl)butan-2-ylidene]-2-methylpropane-2-sulfinamide

C17H27NO3S — CID 118277995

IUPAC(NE,R)-N-[4-(4-hydroxy-3-propan-2-yloxyphenyl)butan-2-ylidene]-2-methylpropane-2-sulfinamide
SMILESC/C(CCc1ccc(O)c(OC(C)C)c1)=N\[S@](=O)C(C)(C)C
InChIInChI=1S/C17H27NO3S/c1-12(2)21-16-11-14(9-10-15(16)19)8-7-13(3)18-22(20)17(4,5)6/h9-12,19H,7-8H2,1-6H3/b18-13+/t22-/m1/s1
InChIKeyHLNHAUXWVSHXPJ-MKRMIXIUSA-N
MW325.47 g/mol
LogP4.04
Rot. Bonds6

About (NE,R)-N-[4-(4-hydroxy-3-propan-2-yloxyphenyl)butan-2-ylidene]-2-methylpropane-2-sulfinamide

(NE,R)-N-[4-(4-hydroxy-3-propan-2-yloxyphenyl)butan-2-ylidene]-2-methylpropane-2-sulfinamide (PubChem CID 118277995) has the molecular formula C17H27NO3S and a molecular weight of 325.47 g/mol. Its IUPAC name is (NE,R)-N-[4-(4-hydroxy-3-propan-2-yloxyphenyl)butan-2-ylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NE,R)-N-[4-(4-hydroxy-3-propan-2-yloxyphenyl)butan-2-ylidene]-2-methylpropane-2-sulfinamide
PubChem CID118277995
Molecular FormulaC17H27NO3S
Molecular Weight325.47 g/mol
Exact Mass325.17
IUPAC Name(NE,R)-N-[4-(4-hydroxy-3-propan-2-yloxyphenyl)butan-2-ylidene]-2-methylpropane-2-sulfinamide
SMILESC/C(CCc1ccc(O)c(OC(C)C)c1)=N\[S@](=O)C(C)(C)C
InChIInChI=1S/C17H27NO3S/c1-12(2)21-16-11-14(9-10-15(16)19)8-7-13(3)18-22(20)17(4,5)6/h9-12,19H,7-8H2,1-6H3/b18-13+/t22-/m1/s1
InChIKeyHLNHAUXWVSHXPJ-MKRMIXIUSA-N
XLogP4.04
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.47
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(R)-N-[4-(3,4-dimethylphenyl)butan-2-ylidene]-2-methylpropane-2-sulfinamide
CID 158735809
4-[(3R)-3-aminobutyl]-2-propan-2-yloxyphenol
CID 118278100
(3S)-3-amino-4-(4-hydroxy-3-propan-2-yloxyphenyl)butan-2-one
CID 167659155
3-[3,4-di(propan-2-yloxy)phenyl]propanoic acid
CID 82050366
methyl 3-(3-tert-butyl-4-propan-2-yloxyphenyl)propanoate
CID 82554235
1-(4-hydroxy-3-methoxyphenyl)-4,4-dimethylpentan-3-one
CID 71334151
5-(4-hydroxy-3-methoxyphenyl)pentanamide
CID 66838422
4-(4-methoxy-3-propan-2-yloxyphenyl)-2-oxobutanoic acid
CID 82185777
ethyl 3-[3-(difluoromethoxy)-4-hydroxyphenyl]propanoate
CID 134632501
methyl 3-(3-ethoxy-4-propan-2-yloxyphenyl)propanoate
CID 82186161
4-(3-ethoxy-4-hydroxyphenyl)butan-2-one
CID 45094126
3-(3-methyl-4-propan-2-yloxyphenyl)propanoic acid
CID 82051538

Frequently Asked Questions

What is the IUPAC name of (NE,R)-N-[4-(4-hydroxy-3-propan-2-yloxyphenyl)butan-2-ylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (NE,R)-N-[4-(4-hydroxy-3-propan-2-yloxyphenyl)butan-2-ylidene]-2-methylpropane-2-sulfinamide (CID 118277995) is (NE,R)-N-[4-(4-hydroxy-3-propan-2-yloxyphenyl)butan-2-ylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NE,R)-N-[4-(4-hydroxy-3-propan-2-yloxyphenyl)butan-2-ylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NE,R)-N-[4-(4-hydroxy-3-propan-2-yloxyphenyl)butan-2-ylidene]-2-methylpropane-2-sulfinamide is C/C(CCc1ccc(O)c(OC(C)C)c1)=N\[S@](=O)C(C)(C)C.
What is the InChIKey of (NE,R)-N-[4-(4-hydroxy-3-propan-2-yloxyphenyl)butan-2-ylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is HLNHAUXWVSHXPJ-MKRMIXIUSA-N. The full InChI is InChI=1S/C17H27NO3S/c1-12(2)21-16-11-14(9-10-15(16)19)8-7-13(3)18-22(20)17(4,5)6/h9-12,19H,7-8H2,1-6H3/b18-13+/t22-/m1/s1.
What are the key properties of (NE,R)-N-[4-(4-hydroxy-3-propan-2-yloxyphenyl)butan-2-ylidene]-2-methylpropane-2-sulfinamide?
(NE,R)-N-[4-(4-hydroxy-3-propan-2-yloxyphenyl)butan-2-ylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 325.47 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,R)-N-[4-(4-hydroxy-3-propan-2-yloxyphenyl)butan-2-ylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 118277995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).