ethyl 4-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]-3-methylbenzoate

C19H22ClNO5S — CID 100514650

IUPACethyl 4-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]-3-methylbenzoate
SMILESCCOC(=O)c1ccc(N(CC)S(=O)(=O)c2ccc(OC)c(Cl)c2)c(C)c1
InChIInChI=1S/C19H22ClNO5S/c1-5-21(17-9-7-14(11-13(17)3)19(22)26-6-2)27(23,24)15-8-10-18(25-4)16(20)12-15/h7-12H,5-6H2,1-4H3
InChIKeyRFOXXFUZGKOPSK-UHFFFAOYSA-N
MW411.91 g/mol
LogP4.05
Rot. Bonds7

About ethyl 4-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]-3-methylbenzoate

ethyl 4-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]-3-methylbenzoate (PubChem CID 100514650) has the molecular formula C19H22ClNO5S and a molecular weight of 411.91 g/mol. Its IUPAC name is ethyl 4-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]-3-methylbenzoate.

Molecular Properties

Compound Nameethyl 4-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]-3-methylbenzoate
PubChem CID100514650
Molecular FormulaC19H22ClNO5S
Molecular Weight411.91 g/mol
Exact Mass411.09
IUPAC Nameethyl 4-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]-3-methylbenzoate
SMILESCCOC(=O)c1ccc(N(CC)S(=O)(=O)c2ccc(OC)c(Cl)c2)c(C)c1
InChIInChI=1S/C19H22ClNO5S/c1-5-21(17-9-7-14(11-13(17)3)19(22)26-6-2)27(23,24)15-8-10-18(25-4)16(20)12-15/h7-12H,5-6H2,1-4H3
InChIKeyRFOXXFUZGKOPSK-UHFFFAOYSA-N
XLogP4.05
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.91
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(N-(3-chloro-4-methoxyphenyl)sulfonyl-2-methylanilino)acetate
CID 100510086
3-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]-N-ethyl-4-methoxybenzenesulfonamide
CID 100513742
methyl 3-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-4-methylbenzoate
CID 100513252
ethyl 3-chloro-4-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 43902551
ethyl 2-(N-(3-chloro-4-methoxyphenyl)sulfonyl-2-methyl-5-nitroanilino)acetate
CID 100513871
N-(2,4-dimethylphenyl)-N-ethyl-3-fluoro-4-methoxybenzenesulfonamide
CID 94622875
3-chloro-N-(4-ethoxyphenyl)-N-ethyl-4-methoxybenzenesulfonamide
CID 100511297
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 5-(diethylsulfamoyl)-2-methylbenzoate
CID 32829104
ethyl 4-[[2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetyl]amino]-3-methylbenzoate
CID 100747006
2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N,N-diethylacetamide
CID 37498559
ethyl 4-[butyl-(3-chloro-4-methylphenyl)sulfonylamino]benzoate
CID 3457608
ethyl 4-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]amino]-3-chlorobenzoate
CID 43902062

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]-3-methylbenzoate?
The IUPAC name of ethyl 4-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]-3-methylbenzoate (CID 100514650) is ethyl 4-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]-3-methylbenzoate.
What is the SMILES notation for ethyl 4-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]-3-methylbenzoate?
The canonical SMILES for ethyl 4-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]-3-methylbenzoate is CCOC(=O)c1ccc(N(CC)S(=O)(=O)c2ccc(OC)c(Cl)c2)c(C)c1.
What is the InChIKey of ethyl 4-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]-3-methylbenzoate?
The InChIKey is RFOXXFUZGKOPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO5S/c1-5-21(17-9-7-14(11-13(17)3)19(22)26-6-2)27(23,24)15-8-10-18(25-4)16(20)12-15/h7-12H,5-6H2,1-4H3.
What are the key properties of ethyl 4-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]-3-methylbenzoate?
ethyl 4-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]-3-methylbenzoate has a molecular weight of 411.91 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]-3-methylbenzoate is sourced from PubChem (CID 100514650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).