ethyl 2-(5-chloro-2-methoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate

C18H20ClNO5S2 — CID 100517631

IUPACethyl 2-(5-chloro-2-methoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate
SMILESCCOC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C18H20ClNO5S2/c1-4-25-18(21)12-20(16-11-13(19)5-10-17(16)24-2)27(22,23)15-8-6-14(26-3)7-9-15/h5-11H,4,12H2,1-3H3
InChIKeyFZKMPDKCOZCNKK-UHFFFAOYSA-N
MW429.95 g/mol
LogP3.83
Rot. Bonds8

About ethyl 2-(5-chloro-2-methoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate

ethyl 2-(5-chloro-2-methoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate (PubChem CID 100517631) has the molecular formula C18H20ClNO5S2 and a molecular weight of 429.95 g/mol. Its IUPAC name is ethyl 2-(5-chloro-2-methoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate.

Molecular Properties

Compound Nameethyl 2-(5-chloro-2-methoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate
PubChem CID100517631
Molecular FormulaC18H20ClNO5S2
Molecular Weight429.95 g/mol
Exact Mass429.05
IUPAC Nameethyl 2-(5-chloro-2-methoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate
SMILESCCOC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C18H20ClNO5S2/c1-4-25-18(21)12-20(16-11-13(19)5-10-17(16)24-2)27(22,23)15-8-6-14(26-3)7-9-15/h5-11H,4,12H2,1-3H3
InChIKeyFZKMPDKCOZCNKK-UHFFFAOYSA-N
XLogP3.83
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(2-methoxy-5-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate
CID 100517701
ethyl 2-(5-chloro-N-ethylsulfonyl-2-methoxyanilino)acetate
CID 50895054
ethyl 2-(2,4-dichloro-N-(4-chlorophenyl)sulfonylanilino)acetate
CID 50892167
ethyl 2-(2,4-dimethyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate
CID 100515323
ethyl 2-(2,4,6-trimethyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate
CID 100518788
2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-(3-methylsulfanylphenyl)acetamide
CID 126034594
methyl 2-(2-methoxy-N-(4-methylsulfanylphenyl)sulfonyl-5-nitroanilino)acetate
CID 100518837
methyl 2-(5-chloro-N-(3,4-dichlorophenyl)sulfonyl-2-methoxyanilino)acetate
CID 50894816
ethyl 2-(4-chloro-N-(4-fluorophenyl)sulfonyl-2-methylanilino)acetate
CID 100503333
ethyl 2-(2,3-dimethyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate
CID 100517214
ethyl 2-(3,5-dichloro-N-(3-fluoro-4-methoxyphenyl)sulfonylanilino)acetate
CID 100543464
ethyl 2-(N-(4-chlorophenyl)sulfonyl-2,4-difluoroanilino)acetate
CID 50892875

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-chloro-2-methoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate?
The IUPAC name of ethyl 2-(5-chloro-2-methoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate (CID 100517631) is ethyl 2-(5-chloro-2-methoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate.
What is the SMILES notation for ethyl 2-(5-chloro-2-methoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate?
The canonical SMILES for ethyl 2-(5-chloro-2-methoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate is CCOC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(SC)cc1.
What is the InChIKey of ethyl 2-(5-chloro-2-methoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate?
The InChIKey is FZKMPDKCOZCNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO5S2/c1-4-25-18(21)12-20(16-11-13(19)5-10-17(16)24-2)27(22,23)15-8-6-14(26-3)7-9-15/h5-11H,4,12H2,1-3H3.
What are the key properties of ethyl 2-(5-chloro-2-methoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate?
ethyl 2-(5-chloro-2-methoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate has a molecular weight of 429.95 g/mol, XLogP of 3.83, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-chloro-2-methoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate is sourced from PubChem (CID 100517631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).