[1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl] 4-methylbenzenesulfinate

C21H27NO3S — CID 122222828

IUPAC[1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl] 4-methylbenzenesulfinate
SMILESCc1ccc(S(=O)OC(CCc2ccccc2)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C21H27NO3S/c1-16-10-13-18(14-11-16)26(24)25-19(20(23)22-21(2,3)4)15-12-17-8-6-5-7-9-17/h5-11,13-14,19H,12,15H2,1-4H3,(H,22,23)
InChIKeyBMNVVHCSQJYIHT-UHFFFAOYSA-N
MW373.52 g/mol
LogP3.95
Rot. Bonds7

About [1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl] 4-methylbenzenesulfinate

[1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl] 4-methylbenzenesulfinate (PubChem CID 122222828) has the molecular formula C21H27NO3S and a molecular weight of 373.52 g/mol. Its IUPAC name is [1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl] 4-methylbenzenesulfinate.

Molecular Properties

Compound Name[1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl] 4-methylbenzenesulfinate
PubChem CID122222828
Molecular FormulaC21H27NO3S
Molecular Weight373.52 g/mol
Exact Mass373.17
IUPAC Name[1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl] 4-methylbenzenesulfinate
SMILESCc1ccc(S(=O)OC(CCc2ccccc2)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C21H27NO3S/c1-16-10-13-18(14-11-16)26(24)25-19(20(23)22-21(2,3)4)15-12-17-8-6-5-7-9-17/h5-11,13-14,19H,12,15H2,1-4H3,(H,22,23)
InChIKeyBMNVVHCSQJYIHT-UHFFFAOYSA-N
XLogP3.95
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl] benzoate
CID 12794722
(2S,3S)-2-methyl-1-(4-methylphenyl)sulfinyl-5-phenylpentan-3-ol
CID 101452810
[4-phenyl-2-(trifluoromethylsulfanyl)butyl] 4-methylbenzenesulfinate
CID 145474059
tert-butyl 4-chloro-4-(4-methylphenyl)sulfinyl-2-(2-phenylethyl)butanoate
CID 101422822
[1-(tert-butylamino)-1-oxopent-4-en-2-yl] benzoate
CID 12066047
tert-butyl N-[(2S)-1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 90371301
N-tert-butyl-2-[[(2-chlorophenyl)-hydroxymethyl]-phenylphosphoryl]oxy-4-phenylbutanamide
CID 122214537
[1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl] furan-2-carboxylate
CID 3220214
1-phenylpropyl 4-methylbenzenesulfinate
CID 75274763
1-methyl-4-(2-phenylethylsulfinyl)benzene
CID 14025348
1-methyl-4-[(R)-2-phenylethylsulfinyl]benzene
CID 14025349
(2R)-2-(4-methylphenyl)-4-phenylbutanoic acid
CID 94724465

Frequently Asked Questions

What is the IUPAC name of [1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl] 4-methylbenzenesulfinate?
The IUPAC name of [1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl] 4-methylbenzenesulfinate (CID 122222828) is [1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl] 4-methylbenzenesulfinate.
What is the SMILES notation for [1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl] 4-methylbenzenesulfinate?
The canonical SMILES for [1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl] 4-methylbenzenesulfinate is Cc1ccc(S(=O)OC(CCc2ccccc2)C(=O)NC(C)(C)C)cc1.
What is the InChIKey of [1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl] 4-methylbenzenesulfinate?
The InChIKey is BMNVVHCSQJYIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3S/c1-16-10-13-18(14-11-16)26(24)25-19(20(23)22-21(2,3)4)15-12-17-8-6-5-7-9-17/h5-11,13-14,19H,12,15H2,1-4H3,(H,22,23).
What are the key properties of [1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl] 4-methylbenzenesulfinate?
[1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl] 4-methylbenzenesulfinate has a molecular weight of 373.52 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl] 4-methylbenzenesulfinate is sourced from PubChem (CID 122222828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).