methyl 5-(2-bromophenyl)-3-(tert-butylsulfinylamino)-3-(3-fluorophenyl)pentanoate

C22H27BrFNO3S — CID 59152402

IUPACmethyl 5-(2-bromophenyl)-3-(tert-butylsulfinylamino)-3-(3-fluorophenyl)pentanoate
SMILESCOC(=O)CC(CCc1ccccc1Br)(NS(=O)C(C)(C)C)c1cccc(F)c1
InChIInChI=1S/C22H27BrFNO3S/c1-21(2,3)29(27)25-22(15-20(26)28-4,17-9-7-10-18(24)14-17)13-12-16-8-5-6-11-19(16)23/h5-11,14,25H,12-13,15H2,1-4H3
InChIKeySBNXVUPYTXWGFR-UHFFFAOYSA-N
MW484.43 g/mol
LogP5.03
Rot. Bonds8

About methyl 5-(2-bromophenyl)-3-(tert-butylsulfinylamino)-3-(3-fluorophenyl)pentanoate

methyl 5-(2-bromophenyl)-3-(tert-butylsulfinylamino)-3-(3-fluorophenyl)pentanoate (PubChem CID 59152402) has the molecular formula C22H27BrFNO3S and a molecular weight of 484.43 g/mol. Its IUPAC name is methyl 5-(2-bromophenyl)-3-(tert-butylsulfinylamino)-3-(3-fluorophenyl)pentanoate.

Molecular Properties

Compound Namemethyl 5-(2-bromophenyl)-3-(tert-butylsulfinylamino)-3-(3-fluorophenyl)pentanoate
PubChem CID59152402
Molecular FormulaC22H27BrFNO3S
Molecular Weight484.43 g/mol
Exact Mass483.09
IUPAC Namemethyl 5-(2-bromophenyl)-3-(tert-butylsulfinylamino)-3-(3-fluorophenyl)pentanoate
SMILESCOC(=O)CC(CCc1ccccc1Br)(NS(=O)C(C)(C)C)c1cccc(F)c1
InChIInChI=1S/C22H27BrFNO3S/c1-21(2,3)29(27)25-22(15-20(26)28-4,17-9-7-10-18(24)14-17)13-12-16-8-5-6-11-19(16)23/h5-11,14,25H,12-13,15H2,1-4H3
InChIKeySBNXVUPYTXWGFR-UHFFFAOYSA-N
XLogP5.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.43
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (3S)-3-(3-bromophenyl)-3-(tert-butylsulfinylamino)butanoate
CID 66579814
methyl 3-(3-fluorophenyl)-4-hydroxy-3-methylbutanoate
CID 105483806
methyl 2-(2-bromoanilino)-2-(3-fluorophenyl)propanoate
CID 60992984
methyl 3-(tert-butylsulfinylamino)-3-(3-chlorophenyl)butanoate
CID 140758091
methyl 2-(2-bromophenyl)-2-(3-fluorophenyl)-2-hydroxyacetate
CID 171477875
N-[(2-bromo-4-fluorophenyl)methoxy]-2-methyl-2-phenylpropanamide
CID 56574415
methyl 6-(2-bromophenyl)-4-oxohexanoate
CID 63899687
methyl 3-(2-bromo-4-fluorophenyl)propanoate
CID 12047938
tert-butyl (3S)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-3-(3-methoxyphenyl)butanoate
CID 71560252
2-(2-bromophenyl)ethyl 3-fluoro-3-methylbutanoate
CID 135067678
methyl (3S)-3-(4-bromothiophen-2-yl)-3-[[(R)-tert-butylsulfinyl]amino]butanoate
CID 59764170
methyl 3-(3-bromo-2-hydroxyphenyl)propanoate
CID 150268670

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-bromophenyl)-3-(tert-butylsulfinylamino)-3-(3-fluorophenyl)pentanoate?
The IUPAC name of methyl 5-(2-bromophenyl)-3-(tert-butylsulfinylamino)-3-(3-fluorophenyl)pentanoate (CID 59152402) is methyl 5-(2-bromophenyl)-3-(tert-butylsulfinylamino)-3-(3-fluorophenyl)pentanoate.
What is the SMILES notation for methyl 5-(2-bromophenyl)-3-(tert-butylsulfinylamino)-3-(3-fluorophenyl)pentanoate?
The canonical SMILES for methyl 5-(2-bromophenyl)-3-(tert-butylsulfinylamino)-3-(3-fluorophenyl)pentanoate is COC(=O)CC(CCc1ccccc1Br)(NS(=O)C(C)(C)C)c1cccc(F)c1.
What is the InChIKey of methyl 5-(2-bromophenyl)-3-(tert-butylsulfinylamino)-3-(3-fluorophenyl)pentanoate?
The InChIKey is SBNXVUPYTXWGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrFNO3S/c1-21(2,3)29(27)25-22(15-20(26)28-4,17-9-7-10-18(24)14-17)13-12-16-8-5-6-11-19(16)23/h5-11,14,25H,12-13,15H2,1-4H3.
What are the key properties of methyl 5-(2-bromophenyl)-3-(tert-butylsulfinylamino)-3-(3-fluorophenyl)pentanoate?
methyl 5-(2-bromophenyl)-3-(tert-butylsulfinylamino)-3-(3-fluorophenyl)pentanoate has a molecular weight of 484.43 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-bromophenyl)-3-(tert-butylsulfinylamino)-3-(3-fluorophenyl)pentanoate is sourced from PubChem (CID 59152402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).