(3R,4R)-4-anilino-1-tert-butylsulfinyl-4-(4-chlorophenyl)-3-methylbutan-2-one

C21H26ClNO2S — CID 102167728

IUPAC(3R,4R)-4-anilino-1-tert-butylsulfinyl-4-(4-chlorophenyl)-3-methylbutan-2-one
SMILESC[C@@H](C(=O)CS(=O)C(C)(C)C)[C@@H](Nc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H26ClNO2S/c1-15(19(24)14-26(25)21(2,3)4)20(16-10-12-17(22)13-11-16)23-18-8-6-5-7-9-18/h5-13,15,20,23H,14H2,1-4H3/t15-,20+,26?/m0/s1
InChIKeyZFSFBSVNTKDJBU-YCZZGTQISA-N
MW391.96 g/mol
LogP5.25
Rot. Bonds7

About (3R,4R)-4-anilino-1-tert-butylsulfinyl-4-(4-chlorophenyl)-3-methylbutan-2-one

(3R,4R)-4-anilino-1-tert-butylsulfinyl-4-(4-chlorophenyl)-3-methylbutan-2-one (PubChem CID 102167728) has the molecular formula C21H26ClNO2S and a molecular weight of 391.96 g/mol. Its IUPAC name is (3R,4R)-4-anilino-1-tert-butylsulfinyl-4-(4-chlorophenyl)-3-methylbutan-2-one.

Molecular Properties

Compound Name(3R,4R)-4-anilino-1-tert-butylsulfinyl-4-(4-chlorophenyl)-3-methylbutan-2-one
PubChem CID102167728
Molecular FormulaC21H26ClNO2S
Molecular Weight391.96 g/mol
Exact Mass391.14
IUPAC Name(3R,4R)-4-anilino-1-tert-butylsulfinyl-4-(4-chlorophenyl)-3-methylbutan-2-one
SMILESC[C@@H](C(=O)CS(=O)C(C)(C)C)[C@@H](Nc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H26ClNO2S/c1-15(19(24)14-26(25)21(2,3)4)20(16-10-12-17(22)13-11-16)23-18-8-6-5-7-9-18/h5-13,15,20,23H,14H2,1-4H3/t15-,20+,26?/m0/s1
InChIKeyZFSFBSVNTKDJBU-YCZZGTQISA-N
XLogP5.25
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.96
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4R)-1-tert-butylsulfinyl-4-(4-chlorophenyl)-4-(4-methoxyanilino)-3-methylbutan-2-one
CID 102167729
(2R)-1-anilino-1-(4-chlorophenyl)-2-methylpentan-3-one
CID 73442196
tert-butyl (2R,3S)-3-anilino-3-(4-chlorophenyl)-2-methylpropanoate
CID 101435643
1-anilino-2-methyl-1-phenylpentan-3-one
CID 10539778
3-amino-4-anilino-4-(4-chlorophenyl)butan-2-one;hydrochloride
CID 70257960
(2R,3S)-3-anilino-2-methyl-1,3-diphenylpropan-1-one
CID 11056163
(1S,2R)-1-(4-chloroanilino)-2-methyl-1-(4-nitrophenyl)pentan-3-one
CID 102187553
diethyl 2-[anilino-(4-chlorophenyl)methyl]butanedioate
CID 16753203
methyl (2R,3S)-3-anilino-2-methyl-3-phenylpropanoate
CID 11780569
(1R)-N-[2-[(R)-tert-butylsulfinyl]ethyl]-1-(4-chlorophenyl)ethanamine
CID 97322563
3-anilino-3-(4-chlorophenyl)-2,2-difluoro-1-phenylpropan-1-one
CID 122213921
S-ethyl 3-anilino-2-methyl-3-phenylpropanethioate
CID 10661895

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-anilino-1-tert-butylsulfinyl-4-(4-chlorophenyl)-3-methylbutan-2-one?
The IUPAC name of (3R,4R)-4-anilino-1-tert-butylsulfinyl-4-(4-chlorophenyl)-3-methylbutan-2-one (CID 102167728) is (3R,4R)-4-anilino-1-tert-butylsulfinyl-4-(4-chlorophenyl)-3-methylbutan-2-one.
What is the SMILES notation for (3R,4R)-4-anilino-1-tert-butylsulfinyl-4-(4-chlorophenyl)-3-methylbutan-2-one?
The canonical SMILES for (3R,4R)-4-anilino-1-tert-butylsulfinyl-4-(4-chlorophenyl)-3-methylbutan-2-one is C[C@@H](C(=O)CS(=O)C(C)(C)C)[C@@H](Nc1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of (3R,4R)-4-anilino-1-tert-butylsulfinyl-4-(4-chlorophenyl)-3-methylbutan-2-one?
The InChIKey is ZFSFBSVNTKDJBU-YCZZGTQISA-N. The full InChI is InChI=1S/C21H26ClNO2S/c1-15(19(24)14-26(25)21(2,3)4)20(16-10-12-17(22)13-11-16)23-18-8-6-5-7-9-18/h5-13,15,20,23H,14H2,1-4H3/t15-,20+,26?/m0/s1.
What are the key properties of (3R,4R)-4-anilino-1-tert-butylsulfinyl-4-(4-chlorophenyl)-3-methylbutan-2-one?
(3R,4R)-4-anilino-1-tert-butylsulfinyl-4-(4-chlorophenyl)-3-methylbutan-2-one has a molecular weight of 391.96 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-anilino-1-tert-butylsulfinyl-4-(4-chlorophenyl)-3-methylbutan-2-one is sourced from PubChem (CID 102167728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).