(S)-N-[(1S,2S)-1-(3-ethoxy-5-fluorophenyl)-2-phenylmethoxypropyl]-2-methylpropane-2-sulfinamide

C22H30FNO3S — CID 152614443

IUPAC(S)-N-[(1S,2S)-1-(3-ethoxy-5-fluorophenyl)-2-phenylmethoxypropyl]-2-methylpropane-2-sulfinamide
SMILESCCOc1cc(F)cc([C@H](N[S@@](=O)C(C)(C)C)[C@H](C)OCc2ccccc2)c1
InChIInChI=1S/C22H30FNO3S/c1-6-26-20-13-18(12-19(23)14-20)21(24-28(25)22(3,4)5)16(2)27-15-17-10-8-7-9-11-17/h7-14,16,21,24H,6,15H2,1-5H3/t16-,21+,28-/m0/s1
InChIKeyZAFBRZXXRZUEKJ-SYWSQECDSA-N
MW407.55 g/mol
LogP4.92
Rot. Bonds9

About (S)-N-[(1S,2S)-1-(3-ethoxy-5-fluorophenyl)-2-phenylmethoxypropyl]-2-methylpropane-2-sulfinamide

(S)-N-[(1S,2S)-1-(3-ethoxy-5-fluorophenyl)-2-phenylmethoxypropyl]-2-methylpropane-2-sulfinamide (PubChem CID 152614443) has the molecular formula C22H30FNO3S and a molecular weight of 407.55 g/mol. Its IUPAC name is (S)-N-[(1S,2S)-1-(3-ethoxy-5-fluorophenyl)-2-phenylmethoxypropyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[(1S,2S)-1-(3-ethoxy-5-fluorophenyl)-2-phenylmethoxypropyl]-2-methylpropane-2-sulfinamide
PubChem CID152614443
Molecular FormulaC22H30FNO3S
Molecular Weight407.55 g/mol
Exact Mass407.19
IUPAC Name(S)-N-[(1S,2S)-1-(3-ethoxy-5-fluorophenyl)-2-phenylmethoxypropyl]-2-methylpropane-2-sulfinamide
SMILESCCOc1cc(F)cc([C@H](N[S@@](=O)C(C)(C)C)[C@H](C)OCc2ccccc2)c1
InChIInChI=1S/C22H30FNO3S/c1-6-26-20-13-18(12-19(23)14-20)21(24-28(25)22(3,4)5)16(2)27-15-17-10-8-7-9-11-17/h7-14,16,21,24H,6,15H2,1-5H3/t16-,21+,28-/m0/s1
InChIKeyZAFBRZXXRZUEKJ-SYWSQECDSA-N
XLogP4.92
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.55
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(R)-2-methyl-N-[(1S,2S)-1-phenyl-2-phenylmethoxypropyl]propane-2-sulfinamide
CID 11348533
(S)-2-methyl-N-[(1S,2S)-1-phenyl-2-phenylmethoxypropyl]propane-2-sulfinamide
CID 11348534
(R)-2-methyl-N-[(2S,3S)-2-phenylmethoxypentan-3-yl]propane-2-sulfinamide
CID 11231808
N-[(1R)-1-(3-ethoxyphenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 172536135
(1R)-N-tert-butylsulfanyl-1-(3-ethoxy-5-fluorophenyl)-2-methylpropan-1-amine
CID 161317895
methyl (3R,4S)-3-[[(R)-tert-butylsulfinyl]amino]-4-phenylmethoxypentanoate
CID 11427817
N-[1-[4-(difluoromethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide;N-[1-(4-ethoxyphenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 161016936
ethyl (3R)-3-[[(S)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate
CID 151732543
ethyl (2S,3R)-2-benzyl-3-(tert-butylsulfinylamino)-3-phenylpropanoate
CID 102507934
ethyl (2R,3S)-3-[[(R)-tert-butylsulfinyl]amino]-2-fluoro-3-(3-fluorophenyl)propanoate
CID 151343922
(R)-2-methyl-N-[(1R)-2-methyl-1-phenylpropyl]propane-2-sulfinamide
CID 15455980
N-[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 163283842

Frequently Asked Questions

What is the IUPAC name of (S)-N-[(1S,2S)-1-(3-ethoxy-5-fluorophenyl)-2-phenylmethoxypropyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[(1S,2S)-1-(3-ethoxy-5-fluorophenyl)-2-phenylmethoxypropyl]-2-methylpropane-2-sulfinamide (CID 152614443) is (S)-N-[(1S,2S)-1-(3-ethoxy-5-fluorophenyl)-2-phenylmethoxypropyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[(1S,2S)-1-(3-ethoxy-5-fluorophenyl)-2-phenylmethoxypropyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[(1S,2S)-1-(3-ethoxy-5-fluorophenyl)-2-phenylmethoxypropyl]-2-methylpropane-2-sulfinamide is CCOc1cc(F)cc([C@H](N[S@@](=O)C(C)(C)C)[C@H](C)OCc2ccccc2)c1.
What is the InChIKey of (S)-N-[(1S,2S)-1-(3-ethoxy-5-fluorophenyl)-2-phenylmethoxypropyl]-2-methylpropane-2-sulfinamide?
The InChIKey is ZAFBRZXXRZUEKJ-SYWSQECDSA-N. The full InChI is InChI=1S/C22H30FNO3S/c1-6-26-20-13-18(12-19(23)14-20)21(24-28(25)22(3,4)5)16(2)27-15-17-10-8-7-9-11-17/h7-14,16,21,24H,6,15H2,1-5H3/t16-,21+,28-/m0/s1.
What are the key properties of (S)-N-[(1S,2S)-1-(3-ethoxy-5-fluorophenyl)-2-phenylmethoxypropyl]-2-methylpropane-2-sulfinamide?
(S)-N-[(1S,2S)-1-(3-ethoxy-5-fluorophenyl)-2-phenylmethoxypropyl]-2-methylpropane-2-sulfinamide has a molecular weight of 407.55 g/mol, XLogP of 4.92, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(1S,2S)-1-(3-ethoxy-5-fluorophenyl)-2-phenylmethoxypropyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 152614443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).