(R)-N-[(2R,3S)-1-(benzenesulfonyl)-3-(dibenzylamino)-1-fluoro-4-phenylbutan-2-yl]-2-methylpropane-2-sulfinamide

C34H39FN2O3S2 — CID 135056179

IUPAC(R)-N-[(2R,3S)-1-(benzenesulfonyl)-3-(dibenzylamino)-1-fluoro-4-phenylbutan-2-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N[C@@H](C(F)S(=O)(=O)c1ccccc1)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C34H39FN2O3S2/c1-34(2,3)41(38)36-32(33(35)42(39,40)30-22-14-7-15-23-30)31(24-27-16-8-4-9-17-27)37(25-28-18-10-5-11-19-28)26-29-20-12-6-13-21-29/h4-23,31-33,36H,24-26H2,1-3H3/t31-,32+,33?,41+/m0/s1
InChIKeyJXBKCEDINOMAPF-FMERFYJSSA-N
MW606.83 g/mol
LogP6.49
Rot. Bonds13

About (R)-N-[(2R,3S)-1-(benzenesulfonyl)-3-(dibenzylamino)-1-fluoro-4-phenylbutan-2-yl]-2-methylpropane-2-sulfinamide

(R)-N-[(2R,3S)-1-(benzenesulfonyl)-3-(dibenzylamino)-1-fluoro-4-phenylbutan-2-yl]-2-methylpropane-2-sulfinamide (PubChem CID 135056179) has the molecular formula C34H39FN2O3S2 and a molecular weight of 606.83 g/mol. Its IUPAC name is (R)-N-[(2R,3S)-1-(benzenesulfonyl)-3-(dibenzylamino)-1-fluoro-4-phenylbutan-2-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[(2R,3S)-1-(benzenesulfonyl)-3-(dibenzylamino)-1-fluoro-4-phenylbutan-2-yl]-2-methylpropane-2-sulfinamide
PubChem CID135056179
Molecular FormulaC34H39FN2O3S2
Molecular Weight606.83 g/mol
Exact Mass606.24
IUPAC Name(R)-N-[(2R,3S)-1-(benzenesulfonyl)-3-(dibenzylamino)-1-fluoro-4-phenylbutan-2-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N[C@@H](C(F)S(=O)(=O)c1ccccc1)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C34H39FN2O3S2/c1-34(2,3)41(38)36-32(33(35)42(39,40)30-22-14-7-15-23-30)31(24-27-16-8-4-9-17-27)37(25-28-18-10-5-11-19-28)26-29-20-12-6-13-21-29/h4-23,31-33,36H,24-26H2,1-3H3/t31-,32+,33?,41+/m0/s1
InChIKeyJXBKCEDINOMAPF-FMERFYJSSA-N
XLogP6.49
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.83
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(R)-N-[(1S,2S)-2-(benzenesulfonyl)-2-fluoro-1-naphthalen-2-ylethyl]-2-methylpropane-2-sulfinamide
CID 135055394
N-(1,4-diphenylbutan-2-yl)-2-methylpropane-2-sulfinamide
CID 101420817
2-methyl-N-[(2R)-3-oxo-1-phenylbutan-2-yl]propane-2-sulfinamide
CID 102140135
ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-3-phenylpropanoate
CID 10756445
ethyl (2S,3R)-2-benzyl-3-(tert-butylsulfinylamino)-3-phenylpropanoate
CID 102507934
(2R,3R)-2-(dibenzylamino)-1-phenylpentan-3-ol
CID 58894379
(R)-N-[(1R,2R)-1-(benzenesulfonyl)-1-fluoro-2-(4-methylphenyl)propan-2-yl]-2-methylpropane-2-sulfinamide
CID 25170437
(R)-2-methyl-N-[(2S,3S)-2-phenylmethoxypentan-3-yl]propane-2-sulfinamide
CID 11231808
N-[(1R,2R)-1-(benzenesulfonyl)-1-fluoro-2-(furan-2-yl)propan-2-yl]-2-methylpropane-2-sulfinamide
CID 102034089
(R)-N-[(2S)-1-(benzenesulfonyl)-1-fluoro-2-(furan-2-yl)propan-2-yl]-2-methylpropane-2-sulfinamide
CID 135056200
(4-methoxyphenyl)methyl (2S,3R)-2-benzyl-3-(tert-butylsulfinylamino)pentanoate
CID 101209671
(R)-2-methyl-N-[(1S,2S)-1-phenyl-2-phenylmethoxypropyl]propane-2-sulfinamide
CID 11348533

Frequently Asked Questions

What is the IUPAC name of (R)-N-[(2R,3S)-1-(benzenesulfonyl)-3-(dibenzylamino)-1-fluoro-4-phenylbutan-2-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[(2R,3S)-1-(benzenesulfonyl)-3-(dibenzylamino)-1-fluoro-4-phenylbutan-2-yl]-2-methylpropane-2-sulfinamide (CID 135056179) is (R)-N-[(2R,3S)-1-(benzenesulfonyl)-3-(dibenzylamino)-1-fluoro-4-phenylbutan-2-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[(2R,3S)-1-(benzenesulfonyl)-3-(dibenzylamino)-1-fluoro-4-phenylbutan-2-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[(2R,3S)-1-(benzenesulfonyl)-3-(dibenzylamino)-1-fluoro-4-phenylbutan-2-yl]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@@](=O)N[C@@H](C(F)S(=O)(=O)c1ccccc1)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (R)-N-[(2R,3S)-1-(benzenesulfonyl)-3-(dibenzylamino)-1-fluoro-4-phenylbutan-2-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is JXBKCEDINOMAPF-FMERFYJSSA-N. The full InChI is InChI=1S/C34H39FN2O3S2/c1-34(2,3)41(38)36-32(33(35)42(39,40)30-22-14-7-15-23-30)31(24-27-16-8-4-9-17-27)37(25-28-18-10-5-11-19-28)26-29-20-12-6-13-21-29/h4-23,31-33,36H,24-26H2,1-3H3/t31-,32+,33?,41+/m0/s1.
What are the key properties of (R)-N-[(2R,3S)-1-(benzenesulfonyl)-3-(dibenzylamino)-1-fluoro-4-phenylbutan-2-yl]-2-methylpropane-2-sulfinamide?
(R)-N-[(2R,3S)-1-(benzenesulfonyl)-3-(dibenzylamino)-1-fluoro-4-phenylbutan-2-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 606.83 g/mol, XLogP of 6.49, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[(2R,3S)-1-(benzenesulfonyl)-3-(dibenzylamino)-1-fluoro-4-phenylbutan-2-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 135056179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).