2-ethyl-4-(2-methoxy-N-methylanilino)-5-methylsulfonylbenzoyl chloride

C18H20ClNO4S — CID 18930214

IUPAC2-ethyl-4-(2-methoxy-N-methylanilino)-5-methylsulfonylbenzoyl chloride
SMILESCCc1cc(N(C)c2ccccc2OC)c(S(C)(=O)=O)cc1C(=O)Cl
InChIInChI=1S/C18H20ClNO4S/c1-5-12-10-15(17(25(4,22)23)11-13(12)18(19)21)20(2)14-8-6-7-9-16(14)24-3/h6-11H,5H2,1-4H3
InChIKeyXSSWNTOZJMIXND-UHFFFAOYSA-N
MW381.88 g/mol
LogP3.81
Rot. Bonds6

About 2-ethyl-4-(2-methoxy-N-methylanilino)-5-methylsulfonylbenzoyl chloride

2-ethyl-4-(2-methoxy-N-methylanilino)-5-methylsulfonylbenzoyl chloride (PubChem CID 18930214) has the molecular formula C18H20ClNO4S and a molecular weight of 381.88 g/mol. Its IUPAC name is 2-ethyl-4-(2-methoxy-N-methylanilino)-5-methylsulfonylbenzoyl chloride.

Molecular Properties

Compound Name2-ethyl-4-(2-methoxy-N-methylanilino)-5-methylsulfonylbenzoyl chloride
PubChem CID18930214
Molecular FormulaC18H20ClNO4S
Molecular Weight381.88 g/mol
Exact Mass381.08
IUPAC Name2-ethyl-4-(2-methoxy-N-methylanilino)-5-methylsulfonylbenzoyl chloride
SMILESCCc1cc(N(C)c2ccccc2OC)c(S(C)(=O)=O)cc1C(=O)Cl
InChIInChI=1S/C18H20ClNO4S/c1-5-12-10-15(17(25(4,22)23)11-13(12)18(19)21)20(2)14-8-6-7-9-16(14)24-3/h6-11H,5H2,1-4H3
InChIKeyXSSWNTOZJMIXND-UHFFFAOYSA-N
XLogP3.81
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.88
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-[N-methyl-2-(trifluoromethyl)anilino]benzamide
CID 18930173
4-(2-methoxyanilino)-2-methyl-5-methylsulfonylbenzoyl chloride
CID 18930159
4-(4-chloro-N-methylanilino)-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide
CID 18930230
1-[3-[(2-methoxyphenyl)methyl-methylamino]-4-methylsulfonylphenyl]ethanone
CID 133462978
2-ethyl-4-hex-2-enyl-5-methylsulfonylbenzoyl chloride
CID 54421606
2-methyl-4-[methyl(pyrimidin-2-yl)amino]-5-methylsulfonylbenzoyl chloride
CID 18930205
2-ethyl-5-methylsulfonyl-4-[(E)-pent-3-enyl]benzoyl chloride
CID 19688212
N-(2-methoxyphenyl)-N-methylmethanesulfonamide
CID 61061885
2-ethyl-5-methylsulfonyl-4-pentylsulfonylbenzoyl chloride
CID 18927185
2-ethyl-5-methylsulfonyl-4-phenoxybenzoic acid
CID 21463749
5-[(2-methoxyphenyl)-methylsulfamoyl]-2,4-dimethylbenzoic acid
CID 56797651
2-ethyl-2-[[(2-methoxyphenyl)-methylcarbamoyl]amino]butanoic acid
CID 79815181

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(2-methoxy-N-methylanilino)-5-methylsulfonylbenzoyl chloride?
The IUPAC name of 2-ethyl-4-(2-methoxy-N-methylanilino)-5-methylsulfonylbenzoyl chloride (CID 18930214) is 2-ethyl-4-(2-methoxy-N-methylanilino)-5-methylsulfonylbenzoyl chloride.
What is the SMILES notation for 2-ethyl-4-(2-methoxy-N-methylanilino)-5-methylsulfonylbenzoyl chloride?
The canonical SMILES for 2-ethyl-4-(2-methoxy-N-methylanilino)-5-methylsulfonylbenzoyl chloride is CCc1cc(N(C)c2ccccc2OC)c(S(C)(=O)=O)cc1C(=O)Cl.
What is the InChIKey of 2-ethyl-4-(2-methoxy-N-methylanilino)-5-methylsulfonylbenzoyl chloride?
The InChIKey is XSSWNTOZJMIXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO4S/c1-5-12-10-15(17(25(4,22)23)11-13(12)18(19)21)20(2)14-8-6-7-9-16(14)24-3/h6-11H,5H2,1-4H3.
What are the key properties of 2-ethyl-4-(2-methoxy-N-methylanilino)-5-methylsulfonylbenzoyl chloride?
2-ethyl-4-(2-methoxy-N-methylanilino)-5-methylsulfonylbenzoyl chloride has a molecular weight of 381.88 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(2-methoxy-N-methylanilino)-5-methylsulfonylbenzoyl chloride is sourced from PubChem (CID 18930214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).