[(1S)-1-(4-tert-butylphenyl)ethyl]azanium;(R)-N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-methylpropane-2-sulfinamide;chloride

C28H47ClN2OS — CID 159264394

IUPAC[(1S)-1-(4-tert-butylphenyl)ethyl]azanium;(R)-N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-methylpropane-2-sulfinamide;chloride
SMILESC[C@H](N[S@](=O)C(C)(C)C)c1ccc(C(C)(C)C)cc1.C[C@H]([NH3+])c1ccc(C(C)(C)C)cc1.[Cl-]
InChIInChI=1S/C16H27NOS.C12H19N.ClH/c1-12(17-19(18)16(5,6)7)13-8-10-14(11-9-13)15(2,3)4;1-9(13)10-5-7-11(8-6-10)12(2,3)4;/h8-12,17H,1-7H3;5-9H,13H2,1-4H3;1H/t12-,19+;9-;/m00./s1
InChIKeyFYVLWWPOIQRIJN-NYYFPMKHSA-N
MW495.22 g/mol
LogP3.39
Rot. Bonds4

About [(1S)-1-(4-tert-butylphenyl)ethyl]azanium;(R)-N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-methylpropane-2-sulfinamide;chloride

[(1S)-1-(4-tert-butylphenyl)ethyl]azanium;(R)-N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-methylpropane-2-sulfinamide;chloride (PubChem CID 159264394) has the molecular formula C28H47ClN2OS and a molecular weight of 495.22 g/mol. Its IUPAC name is [(1S)-1-(4-tert-butylphenyl)ethyl]azanium;(R)-N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-methylpropane-2-sulfinamide;chloride.

Molecular Properties

Compound Name[(1S)-1-(4-tert-butylphenyl)ethyl]azanium;(R)-N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-methylpropane-2-sulfinamide;chloride
PubChem CID159264394
Molecular FormulaC28H47ClN2OS
Molecular Weight495.22 g/mol
Exact Mass494.31
IUPAC Name[(1S)-1-(4-tert-butylphenyl)ethyl]azanium;(R)-N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-methylpropane-2-sulfinamide;chloride
SMILESC[C@H](N[S@](=O)C(C)(C)C)c1ccc(C(C)(C)C)cc1.C[C@H]([NH3+])c1ccc(C(C)(C)C)cc1.[Cl-]
InChIInChI=1S/C16H27NOS.C12H19N.ClH/c1-12(17-19(18)16(5,6)7)13-8-10-14(11-9-13)15(2,3)4;1-9(13)10-5-7-11(8-6-10)12(2,3)4;/h8-12,17H,1-7H3;5-9H,13H2,1-4H3;1H/t12-,19+;9-;/m00./s1
InChIKeyFYVLWWPOIQRIJN-NYYFPMKHSA-N
XLogP3.39
TPSA56.74 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.22
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

Propane-2-sulfonic acid [2-(4-tert-butyl-phenyl)-3-phenyl-propyl]-amide
CID 10571414
Propane-2-sulfonic acid [2-(4-tert-butyl-phenyl)-4-phenyl-butyl]-amide
CID 10620266
N-((1R)-1-(4-Trifluoromethylphenyl)ethyl)-1,1-dimethylethanesulfinamide
CID 122212697
(S)-2-methyl-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]propane-2-sulfinamide
CID 134967731
N-[1-(4-methylphenyl)ethyl]benzenesulfonamide
CID 3277743
4-methyl-N-[1-(4-methylphenyl)ethyl]benzenesulfonamide
CID 3792279
2-methyl-N-(1-phenylethyl)propane-2-sulfinamide
CID 12162784
(R)-2-Methyl-N-[(1S)-1-phenylbut-3-EN-1-YL]propane-2-sulfinamide
CID 135006022
N-[(1R,2R)-2-amino-1,2-diphenylethyl]methanesulfonamide hydrochloride
CID 165652727
(R)-2-methyl-N-[(R)-phenyl-[4-(trifluoromethyl)phenyl]methyl]propane-2-sulfinamide
CID 11485041
(R)-2-methyl-N-[(1S)-3-phenyl-1-[4-(trifluoromethyl)phenyl]but-3-enyl]propane-2-sulfinamide
CID 12023405
(R)-2-methyl-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]propane-2-sulfinamide
CID 16083451

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-tert-butylphenyl)ethyl]azanium;(R)-N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-methylpropane-2-sulfinamide;chloride?
The IUPAC name of [(1S)-1-(4-tert-butylphenyl)ethyl]azanium;(R)-N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-methylpropane-2-sulfinamide;chloride (CID 159264394) is [(1S)-1-(4-tert-butylphenyl)ethyl]azanium;(R)-N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-methylpropane-2-sulfinamide;chloride.
What is the SMILES notation for [(1S)-1-(4-tert-butylphenyl)ethyl]azanium;(R)-N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-methylpropane-2-sulfinamide;chloride?
The canonical SMILES for [(1S)-1-(4-tert-butylphenyl)ethyl]azanium;(R)-N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-methylpropane-2-sulfinamide;chloride is C[C@H](N[S@](=O)C(C)(C)C)c1ccc(C(C)(C)C)cc1.C[C@H]([NH3+])c1ccc(C(C)(C)C)cc1.[Cl-].
What is the InChIKey of [(1S)-1-(4-tert-butylphenyl)ethyl]azanium;(R)-N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-methylpropane-2-sulfinamide;chloride?
The InChIKey is FYVLWWPOIQRIJN-NYYFPMKHSA-N. The full InChI is InChI=1S/C16H27NOS.C12H19N.ClH/c1-12(17-19(18)16(5,6)7)13-8-10-14(11-9-13)15(2,3)4;1-9(13)10-5-7-11(8-6-10)12(2,3)4;/h8-12,17H,1-7H3;5-9H,13H2,1-4H3;1H/t12-,19+;9-;/m00./s1.
What are the key properties of [(1S)-1-(4-tert-butylphenyl)ethyl]azanium;(R)-N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-methylpropane-2-sulfinamide;chloride?
[(1S)-1-(4-tert-butylphenyl)ethyl]azanium;(R)-N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-methylpropane-2-sulfinamide;chloride has a molecular weight of 495.22 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-tert-butylphenyl)ethyl]azanium;(R)-N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-methylpropane-2-sulfinamide;chloride is sourced from PubChem (CID 159264394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).