methyl 2-(3-bromo-2,6-dimethyl-N-(2-tetradecanoylsulfanylacetyl)anilino)acetate

C27H42BrNO4S — CID 20553089

IUPACmethyl 2-(3-bromo-2,6-dimethyl-N-(2-tetradecanoylsulfanylacetyl)anilino)acetate
SMILESCCCCCCCCCCCCCC(=O)SCC(=O)N(CC(=O)OC)c1c(C)ccc(Br)c1C
InChIInChI=1S/C27H42BrNO4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-26(32)34-20-24(30)29(19-25(31)33-4)27-21(2)17-18-23(28)22(27)3/h17-18H,5-16,19-20H2,1-4H3
InChIKeyFEJRDEYWIMYTGH-UHFFFAOYSA-N
MW556.61 g/mol
LogP7.53
Rot. Bonds17

About methyl 2-(3-bromo-2,6-dimethyl-N-(2-tetradecanoylsulfanylacetyl)anilino)acetate

methyl 2-(3-bromo-2,6-dimethyl-N-(2-tetradecanoylsulfanylacetyl)anilino)acetate (PubChem CID 20553089) has the molecular formula C27H42BrNO4S and a molecular weight of 556.61 g/mol. Its IUPAC name is methyl 2-(3-bromo-2,6-dimethyl-N-(2-tetradecanoylsulfanylacetyl)anilino)acetate.

Molecular Properties

Compound Namemethyl 2-(3-bromo-2,6-dimethyl-N-(2-tetradecanoylsulfanylacetyl)anilino)acetate
PubChem CID20553089
Molecular FormulaC27H42BrNO4S
Molecular Weight556.61 g/mol
Exact Mass555.20
IUPAC Namemethyl 2-(3-bromo-2,6-dimethyl-N-(2-tetradecanoylsulfanylacetyl)anilino)acetate
SMILESCCCCCCCCCCCCCC(=O)SCC(=O)N(CC(=O)OC)c1c(C)ccc(Br)c1C
InChIInChI=1S/C27H42BrNO4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-26(32)34-20-24(30)29(19-25(31)33-4)27-21(2)17-18-23(28)22(27)3/h17-18H,5-16,19-20H2,1-4H3
InChIKeyFEJRDEYWIMYTGH-UHFFFAOYSA-N
XLogP7.53
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.61
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(3-chloro-N-(2-heptanoylsulfanylacetyl)-2,6-dimethylanilino)acetate
CID 20553165
2-(3-bromo-2,6-dimethyl-N-(2-pentanoylsulfanylacetyl)anilino)acetic acid
CID 88755987
2-(3-chloro-N-(2-hexadecanoylsulfanylacetyl)-2,6-dimethylanilino)acetic acid
CID 88767675
methyl 2-(2,3,6-trimethyl-N-(2-tetradecanoylsulfanylacetyl)anilino)propanoate
CID 20553071
methyl 2-(3-chloro-N-[2-(2-ethylhexanoylsulfanyl)acetyl]-2,6-dimethylanilino)acetate
CID 20553116
methyl 2-(N-(2-benzoylsulfanylacetyl)-3-bromo-2,6-dimethylanilino)propanoate
CID 20553137
methyl 2-(N-ethylsulfonyl-2,6-dimethylanilino)acetate
CID 50892026
methyl heptadecanoate
CID 15609
methyl heptanoate
CID 7826
methyl octadecanoate;methyl octanoate
CID 157178883
methyl tetradecanoate
CID 89052795
methyl 7-oxoicosanoate
CID 86186885

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-bromo-2,6-dimethyl-N-(2-tetradecanoylsulfanylacetyl)anilino)acetate?
The IUPAC name of methyl 2-(3-bromo-2,6-dimethyl-N-(2-tetradecanoylsulfanylacetyl)anilino)acetate (CID 20553089) is methyl 2-(3-bromo-2,6-dimethyl-N-(2-tetradecanoylsulfanylacetyl)anilino)acetate.
What is the SMILES notation for methyl 2-(3-bromo-2,6-dimethyl-N-(2-tetradecanoylsulfanylacetyl)anilino)acetate?
The canonical SMILES for methyl 2-(3-bromo-2,6-dimethyl-N-(2-tetradecanoylsulfanylacetyl)anilino)acetate is CCCCCCCCCCCCCC(=O)SCC(=O)N(CC(=O)OC)c1c(C)ccc(Br)c1C.
What is the InChIKey of methyl 2-(3-bromo-2,6-dimethyl-N-(2-tetradecanoylsulfanylacetyl)anilino)acetate?
The InChIKey is FEJRDEYWIMYTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42BrNO4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-26(32)34-20-24(30)29(19-25(31)33-4)27-21(2)17-18-23(28)22(27)3/h17-18H,5-16,19-20H2,1-4H3.
What are the key properties of methyl 2-(3-bromo-2,6-dimethyl-N-(2-tetradecanoylsulfanylacetyl)anilino)acetate?
methyl 2-(3-bromo-2,6-dimethyl-N-(2-tetradecanoylsulfanylacetyl)anilino)acetate has a molecular weight of 556.61 g/mol, XLogP of 7.53, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-bromo-2,6-dimethyl-N-(2-tetradecanoylsulfanylacetyl)anilino)acetate is sourced from PubChem (CID 20553089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).