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

C22H28ClNO3S — CID 102167729

IUPAC(3R,4R)-1-tert-butylsulfinyl-4-(4-chlorophenyl)-4-(4-methoxyanilino)-3-methylbutan-2-one
SMILESCOc1ccc(N[C@@H](c2ccc(Cl)cc2)[C@@H](C)C(=O)CS(=O)C(C)(C)C)cc1
InChIInChI=1S/C22H28ClNO3S/c1-15(20(25)14-28(26)22(2,3)4)21(16-6-8-17(23)9-7-16)24-18-10-12-19(27-5)13-11-18/h6-13,15,21,24H,14H2,1-5H3/t15-,21+,28?/m0/s1
InChIKeyDCGNPISVMNQUIX-IMQBIJKUSA-N
MW421.99 g/mol
LogP5.25
Rot. Bonds8

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

(3R,4R)-1-tert-butylsulfinyl-4-(4-chlorophenyl)-4-(4-methoxyanilino)-3-methylbutan-2-one (PubChem CID 102167729) has the molecular formula C22H28ClNO3S and a molecular weight of 421.99 g/mol. Its IUPAC name is (3R,4R)-1-tert-butylsulfinyl-4-(4-chlorophenyl)-4-(4-methoxyanilino)-3-methylbutan-2-one.

Molecular Properties

Compound Name(3R,4R)-1-tert-butylsulfinyl-4-(4-chlorophenyl)-4-(4-methoxyanilino)-3-methylbutan-2-one
PubChem CID102167729
Molecular FormulaC22H28ClNO3S
Molecular Weight421.99 g/mol
Exact Mass421.15
IUPAC Name(3R,4R)-1-tert-butylsulfinyl-4-(4-chlorophenyl)-4-(4-methoxyanilino)-3-methylbutan-2-one
SMILESCOc1ccc(N[C@@H](c2ccc(Cl)cc2)[C@@H](C)C(=O)CS(=O)C(C)(C)C)cc1
InChIInChI=1S/C22H28ClNO3S/c1-15(20(25)14-28(26)22(2,3)4)21(16-6-8-17(23)9-7-16)24-18-10-12-19(27-5)13-11-18/h6-13,15,21,24H,14H2,1-5H3/t15-,21+,28?/m0/s1
InChIKeyDCGNPISVMNQUIX-IMQBIJKUSA-N
XLogP5.25
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.99
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(3R,4R)-4-anilino-1-tert-butylsulfinyl-4-(4-chlorophenyl)-3-methylbutan-2-one
CID 102167728
3-(4-chlorophenyl)-3-(4-methoxyanilino)-2-methylpropan-1-ol
CID 72751636
methyl (2R,3S,4S,5S)-5-(4-chlorophenyl)-2,3-dihydroxy-5-(4-methoxyanilino)-4-methylpentanoate
CID 102178402
(2R)-1-anilino-1-(4-chlorophenyl)-2-methylpentan-3-one
CID 73442196
ethyl (2S)-2-(4-chlorophenyl)-2-(4-methoxyanilino)acetate
CID 134946729
2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]-N-[(4-methoxyphenyl)carbamoyl]acetamide
CID 18137531
ethyl (2S,3R)-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoate
CID 100975098
2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-N-(4-methoxyphenyl)acetamide
CID 9335614
tert-butyl (2R,3S)-3-anilino-3-(4-chlorophenyl)-2-methylpropanoate
CID 101435643
(1S,2R)-1-(4-chloroanilino)-2-methyl-1-(4-nitrophenyl)pentan-3-one
CID 102187553
2-[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 55336071
(2R,3R)-3-(4-chlorophenyl)-3-hydroxy-1-(4-methoxyphenyl)-2-methylpropan-1-one
CID 102032206

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-tert-butylsulfinyl-4-(4-chlorophenyl)-4-(4-methoxyanilino)-3-methylbutan-2-one?
The IUPAC name of (3R,4R)-1-tert-butylsulfinyl-4-(4-chlorophenyl)-4-(4-methoxyanilino)-3-methylbutan-2-one (CID 102167729) is (3R,4R)-1-tert-butylsulfinyl-4-(4-chlorophenyl)-4-(4-methoxyanilino)-3-methylbutan-2-one.
What is the SMILES notation for (3R,4R)-1-tert-butylsulfinyl-4-(4-chlorophenyl)-4-(4-methoxyanilino)-3-methylbutan-2-one?
The canonical SMILES for (3R,4R)-1-tert-butylsulfinyl-4-(4-chlorophenyl)-4-(4-methoxyanilino)-3-methylbutan-2-one is COc1ccc(N[C@@H](c2ccc(Cl)cc2)[C@@H](C)C(=O)CS(=O)C(C)(C)C)cc1.
What is the InChIKey of (3R,4R)-1-tert-butylsulfinyl-4-(4-chlorophenyl)-4-(4-methoxyanilino)-3-methylbutan-2-one?
The InChIKey is DCGNPISVMNQUIX-IMQBIJKUSA-N. The full InChI is InChI=1S/C22H28ClNO3S/c1-15(20(25)14-28(26)22(2,3)4)21(16-6-8-17(23)9-7-16)24-18-10-12-19(27-5)13-11-18/h6-13,15,21,24H,14H2,1-5H3/t15-,21+,28?/m0/s1.
What are the key properties of (3R,4R)-1-tert-butylsulfinyl-4-(4-chlorophenyl)-4-(4-methoxyanilino)-3-methylbutan-2-one?
(3R,4R)-1-tert-butylsulfinyl-4-(4-chlorophenyl)-4-(4-methoxyanilino)-3-methylbutan-2-one has a molecular weight of 421.99 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-tert-butylsulfinyl-4-(4-chlorophenyl)-4-(4-methoxyanilino)-3-methylbutan-2-one is sourced from PubChem (CID 102167729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).