chloromethane;ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate;(R)-N-[(3-fluoro-4-phenylmethoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide

C41H51ClF2N2O6S2 — CID 159788654

IUPACchloromethane;ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate;(R)-N-[(3-fluoro-4-phenylmethoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N=Cc1ccc(OCc2ccccc2)c(F)c1.CCOC(=O)C[C@H](N[S@](=O)C(C)(C)C)c1ccc(OCc2ccccc2)c(F)c1.CCl
InChIInChI=1S/C22H28FNO4S.C18H20FNO2S.CH3Cl/c1-5-27-21(25)14-19(24-29(26)22(2,3)4)17-11-12-20(18(23)13-17)28-15-16-9-7-6-8-10-16;1-18(2,3)23(21)20-12-15-9-10-17(16(19)11-15)22-13-14-7-5-4-6-8-14;1-2/h6-13,19,24H,5,14-15H2,1-4H3;4-12H,13H2,1-3H3;1H3/t19-,29+;23-;/m01./s1
InChIKeyNIGWSLHUWSDGGK-YKBCABFISA-N
MW805.45 g/mol
LogP9.59
Rot. Bonds14

About chloromethane;ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate;(R)-N-[(3-fluoro-4-phenylmethoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide

chloromethane;ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate;(R)-N-[(3-fluoro-4-phenylmethoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide (PubChem CID 159788654) has the molecular formula C41H51ClF2N2O6S2 and a molecular weight of 805.45 g/mol. Its IUPAC name is chloromethane;ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate;(R)-N-[(3-fluoro-4-phenylmethoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Namechloromethane;ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate;(R)-N-[(3-fluoro-4-phenylmethoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide
PubChem CID159788654
Molecular FormulaC41H51ClF2N2O6S2
Molecular Weight805.45 g/mol
Exact Mass804.28
IUPAC Namechloromethane;ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate;(R)-N-[(3-fluoro-4-phenylmethoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N=Cc1ccc(OCc2ccccc2)c(F)c1.CCOC(=O)C[C@H](N[S@](=O)C(C)(C)C)c1ccc(OCc2ccccc2)c(F)c1.CCl
InChIInChI=1S/C22H28FNO4S.C18H20FNO2S.CH3Cl/c1-5-27-21(25)14-19(24-29(26)22(2,3)4)17-11-12-20(18(23)13-17)28-15-16-9-7-6-8-10-16;1-18(2,3)23(21)20-12-15-9-10-17(16(19)11-15)22-13-14-7-5-4-6-8-14;1-2/h6-13,19,24H,5,14-15H2,1-4H3;4-12H,13H2,1-3H3;1H3/t19-,29+;23-;/m01./s1
InChIKeyNIGWSLHUWSDGGK-YKBCABFISA-N
XLogP9.59
TPSA103.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.45
LogP ≤ 59.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

ethyl (3R)-3-[[(S)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate
CID 151732543
ethyl (3S)-3-amino-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate;ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate;methane
CID 164956290
ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-methoxyphenyl)propanoate
CID 154643173
ethyl (3S)-3-(2-bromo-4-pyridinyl)-3-(tert-butylsulfinylamino)propanoate
CID 146182897
ethyl (4R)-4-[[(R)-tert-butylsulfinyl]amino]-4-phenylbutanoate
CID 71661762
4-[(1E)-3-ethoxybuta-1,3-dienyl]-2-fluoro-1-phenylmethoxybenzene
CID 89319085
methyl 3-(tert-butylsulfinylamino)-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate
CID 169493814
1-(3-fluoro-4-phenylmethoxyphenyl)ethanol
CID 115582207
ethyl (3S)-3-(5-bromo-2,3-difluorophenyl)-3-[[(S)-tert-butylsulfinyl]amino]propanoate
CID 163484354
methyl (3S)-3-[4-[bis(phenylmethoxy)phosphorylmethyl]phenyl]-3-(tert-butylsulfinylamino)propanoate
CID 101209658
ethyl 2-(3-fluoro-4-phenylmethoxyphenyl)-2-oxoacetate
CID 117486957
(3S)-3-[[(S)-tert-butylsulfinyl]amino]-2,2-difluoro-3-(3-fluorophenyl)propanoic acid;ethyl 2-bromo-2,2-difluoroacetate;ethyl (3S)-3-[[(S)-tert-butylsulfinyl]amino]-2,2-difluoro-3-(3-fluorophenyl)propanoate;3-fluorobenzaldehyde;(S)-N-[(3-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide;(S)-2-methylpropane-2-sulfinamide;sulfane
CID 158661073

Frequently Asked Questions

What is the IUPAC name of chloromethane;ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate;(R)-N-[(3-fluoro-4-phenylmethoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of chloromethane;ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate;(R)-N-[(3-fluoro-4-phenylmethoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide (CID 159788654) is chloromethane;ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate;(R)-N-[(3-fluoro-4-phenylmethoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for chloromethane;ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate;(R)-N-[(3-fluoro-4-phenylmethoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for chloromethane;ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate;(R)-N-[(3-fluoro-4-phenylmethoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@@](=O)N=Cc1ccc(OCc2ccccc2)c(F)c1.CCOC(=O)C[C@H](N[S@](=O)C(C)(C)C)c1ccc(OCc2ccccc2)c(F)c1.CCl.
What is the InChIKey of chloromethane;ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate;(R)-N-[(3-fluoro-4-phenylmethoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is NIGWSLHUWSDGGK-YKBCABFISA-N. The full InChI is InChI=1S/C22H28FNO4S.C18H20FNO2S.CH3Cl/c1-5-27-21(25)14-19(24-29(26)22(2,3)4)17-11-12-20(18(23)13-17)28-15-16-9-7-6-8-10-16;1-18(2,3)23(21)20-12-15-9-10-17(16(19)11-15)22-13-14-7-5-4-6-8-14;1-2/h6-13,19,24H,5,14-15H2,1-4H3;4-12H,13H2,1-3H3;1H3/t19-,29+;23-;/m01./s1.
What are the key properties of chloromethane;ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate;(R)-N-[(3-fluoro-4-phenylmethoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide?
chloromethane;ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate;(R)-N-[(3-fluoro-4-phenylmethoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 805.45 g/mol, XLogP of 9.59, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethane;ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate;(R)-N-[(3-fluoro-4-phenylmethoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 159788654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).