2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide;hexadecanoic acid

C28H47Cl2NO7S — CID 70470483

IUPAC2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide;hexadecanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)O.CS(=O)(=O)c1ccc([C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl)cc1
InChIInChI=1S/C16H32O2.C12H15Cl2NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-15H2,1H3,(H,17,18);2-5,9-11,16-17H,6H2,1H3,(H,15,18)/t;9-,10-/m.1/s1
InChIKeySUJRTGQJFMZZKI-SZYJBGPHSA-N
MW612.66 g/mol
LogP5.96
Rot. Bonds20

About 2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide;hexadecanoic acid

2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide;hexadecanoic acid (PubChem CID 70470483) has the molecular formula C28H47Cl2NO7S and a molecular weight of 612.66 g/mol. Its IUPAC name is 2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide;hexadecanoic acid.

Molecular Properties

Compound Name2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide;hexadecanoic acid
PubChem CID70470483
Molecular FormulaC28H47Cl2NO7S
Molecular Weight612.66 g/mol
Exact Mass611.25
IUPAC Name2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide;hexadecanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)O.CS(=O)(=O)c1ccc([C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl)cc1
InChIInChI=1S/C16H32O2.C12H15Cl2NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-15H2,1H3,(H,17,18);2-5,9-11,16-17H,6H2,1H3,(H,15,18)/t;9-,10-/m.1/s1
InChIKeySUJRTGQJFMZZKI-SZYJBGPHSA-N
XLogP5.96
TPSA141.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.66
LogP ≤ 55.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-aminoacetic acid;2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide;sulfuric acid
CID 21119441
2,2-dichloro-N-[1-(4-chlorophenyl)-1,3-dihydroxypropan-2-yl]acetamide
CID 23274982
[2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-methylsulfonylphenyl)propyl] 2-aminoacetate;hydrochloride
CID 21151559
1-(4-methylsulfonylphenyl)heptan-1-ol
CID 115783500
4-[(2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propoxy]-4-oxobutanoic acid
CID 25104466
4-[2-[(2,2-dichloroacetyl)amino]-3-hexadecanoyloxy-1-hydroxypropyl]-N-hydroxybenzeneamine oxide
CID 163156745
2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3-13C3)propan-2-yl]acetamide
CID 136985356
[(1S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]carbamic acid
CID 175773285
2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;2-sulfanylacetic acid
CID 88666679
disodium;butanedioate;2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
CID 67035474
2-chloro-N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide
CID 14597706
9-(4-sulfophenyl)octadecanoic acid
CID 141320101

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide;hexadecanoic acid?
The IUPAC name of 2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide;hexadecanoic acid (CID 70470483) is 2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide;hexadecanoic acid.
What is the SMILES notation for 2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide;hexadecanoic acid?
The canonical SMILES for 2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide;hexadecanoic acid is CCCCCCCCCCCCCCCC(=O)O.CS(=O)(=O)c1ccc([C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl)cc1.
What is the InChIKey of 2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide;hexadecanoic acid?
The InChIKey is SUJRTGQJFMZZKI-SZYJBGPHSA-N. The full InChI is InChI=1S/C16H32O2.C12H15Cl2NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-15H2,1H3,(H,17,18);2-5,9-11,16-17H,6H2,1H3,(H,15,18)/t;9-,10-/m.1/s1.
What are the key properties of 2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide;hexadecanoic acid?
2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide;hexadecanoic acid has a molecular weight of 612.66 g/mol, XLogP of 5.96, 20 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide;hexadecanoic acid is sourced from PubChem (CID 70470483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).