2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]acetamide

C18H20ClFN2O4S — CID 43916886

IUPAC2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(C(C)NC(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C18H20ClFN2O4S/c1-12(13-4-7-15(26-2)8-5-13)21-18(23)11-22(27(3,24)25)14-6-9-17(20)16(19)10-14/h4-10,12H,11H2,1-3H3,(H,21,23)
InChIKeyVGQIAJJZQQCEJH-UHFFFAOYSA-N
MW414.89 g/mol
LogP3.13
Rot. Bonds7

About 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]acetamide

2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]acetamide (PubChem CID 43916886) has the molecular formula C18H20ClFN2O4S and a molecular weight of 414.89 g/mol. Its IUPAC name is 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]acetamide
PubChem CID43916886
Molecular FormulaC18H20ClFN2O4S
Molecular Weight414.89 g/mol
Exact Mass414.08
IUPAC Name2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(C(C)NC(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C18H20ClFN2O4S/c1-12(13-4-7-15(26-2)8-5-13)21-18(23)11-22(27(3,24)25)14-6-9-17(20)16(19)10-14/h4-10,12H,11H2,1-3H3,(H,21,23)
InChIKeyVGQIAJJZQQCEJH-UHFFFAOYSA-N
XLogP3.13
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 43915286
2-(3-fluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide
CID 92677359
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide
CID 94016440
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[1-(2-methoxyphenyl)ethyl]acetamide
CID 133235695
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]acetamide
CID 133188770
2-(4-iodo-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide
CID 94012982
2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]acetamide
CID 92680814
2-(4-methoxy-N-methylsulfonylanilino)-N-(1-phenylethyl)acetamide
CID 2890982
2-(3-bromo-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
CID 38006149
N-[1-(3,4-dimethylphenyl)ethyl]-2-(4-methoxy-N-methylsulfonylanilino)acetamide
CID 43895591
2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 28635578
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]acetamide
CID 46763931

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]acetamide (CID 43916886) is 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]acetamide is COc1ccc(C(C)NC(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)cc1.
What is the InChIKey of 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]acetamide?
The InChIKey is VGQIAJJZQQCEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN2O4S/c1-12(13-4-7-15(26-2)8-5-13)21-18(23)11-22(27(3,24)25)14-6-9-17(20)16(19)10-14/h4-10,12H,11H2,1-3H3,(H,21,23).
What are the key properties of 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]acetamide?
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]acetamide has a molecular weight of 414.89 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 43916886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).