2-(3-methylphenoxy)ethyl 4-chloro-3-(cyclopropylsulfamoyl)benzoate

C19H20ClNO5S — CID 8672225

IUPAC2-(3-methylphenoxy)ethyl 4-chloro-3-(cyclopropylsulfamoyl)benzoate
SMILESCc1cccc(OCCOC(=O)c2ccc(Cl)c(S(=O)(=O)NC3CC3)c2)c1
InChIInChI=1S/C19H20ClNO5S/c1-13-3-2-4-16(11-13)25-9-10-26-19(22)14-5-8-17(20)18(12-14)27(23,24)21-15-6-7-15/h2-5,8,11-12,15,21H,6-7,9-10H2,1H3
InChIKeyCNCZLJPCDUQVCH-UHFFFAOYSA-N
MW409.89 g/mol
LogP3.32
Rot. Bonds8

About 2-(3-methylphenoxy)ethyl 4-chloro-3-(cyclopropylsulfamoyl)benzoate

2-(3-methylphenoxy)ethyl 4-chloro-3-(cyclopropylsulfamoyl)benzoate (PubChem CID 8672225) has the molecular formula C19H20ClNO5S and a molecular weight of 409.89 g/mol. Its IUPAC name is 2-(3-methylphenoxy)ethyl 4-chloro-3-(cyclopropylsulfamoyl)benzoate.

Molecular Properties

Compound Name2-(3-methylphenoxy)ethyl 4-chloro-3-(cyclopropylsulfamoyl)benzoate
PubChem CID8672225
Molecular FormulaC19H20ClNO5S
Molecular Weight409.89 g/mol
Exact Mass409.08
IUPAC Name2-(3-methylphenoxy)ethyl 4-chloro-3-(cyclopropylsulfamoyl)benzoate
SMILESCc1cccc(OCCOC(=O)c2ccc(Cl)c(S(=O)(=O)NC3CC3)c2)c1
InChIInChI=1S/C19H20ClNO5S/c1-13-3-2-4-16(11-13)25-9-10-26-19(22)14-5-8-17(20)18(12-14)27(23,24)21-15-6-7-15/h2-5,8,11-12,15,21H,6-7,9-10H2,1H3
InChIKeyCNCZLJPCDUQVCH-UHFFFAOYSA-N
XLogP3.32
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.89
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-chloro-3-(cyclopropylsulfamoyl)benzoate
CID 32917957
2-(3-chlorophenoxy)ethyl 3-(cyclopropylsulfamoyl)benzoate
CID 55475628
(2-methylphenyl)methyl 4-chloro-3-(cyclopropylsulfamoyl)benzoate
CID 8672240
methyl 4-chloro-3-[3-(3-methylphenoxy)propylsulfamoyl]benzoate
CID 35317371
2-(3-methylphenoxy)ethyl 4-(methylsulfamoyl)benzoate
CID 46670090
(2-chlorophenyl)methyl 4-chloro-3-(cyclopropylsulfamoyl)benzoate
CID 8672183
methyl 4-chloro-3-(cyclopentylsulfamoyl)benzoate
CID 35294285
2-(3-methylphenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553590
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-3-(cyclopropylsulfamoyl)benzoate
CID 8672231
2-(3-methylphenoxy)ethyl 3-(benzenesulfonamido)benzoate
CID 7571434
2-(4-cyanophenoxy)ethyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 27702853
2-(4-fluorophenoxy)ethyl 4-chloro-3-(methylsulfamoyl)benzoate
CID 9331974

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenoxy)ethyl 4-chloro-3-(cyclopropylsulfamoyl)benzoate?
The IUPAC name of 2-(3-methylphenoxy)ethyl 4-chloro-3-(cyclopropylsulfamoyl)benzoate (CID 8672225) is 2-(3-methylphenoxy)ethyl 4-chloro-3-(cyclopropylsulfamoyl)benzoate.
What is the SMILES notation for 2-(3-methylphenoxy)ethyl 4-chloro-3-(cyclopropylsulfamoyl)benzoate?
The canonical SMILES for 2-(3-methylphenoxy)ethyl 4-chloro-3-(cyclopropylsulfamoyl)benzoate is Cc1cccc(OCCOC(=O)c2ccc(Cl)c(S(=O)(=O)NC3CC3)c2)c1.
What is the InChIKey of 2-(3-methylphenoxy)ethyl 4-chloro-3-(cyclopropylsulfamoyl)benzoate?
The InChIKey is CNCZLJPCDUQVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO5S/c1-13-3-2-4-16(11-13)25-9-10-26-19(22)14-5-8-17(20)18(12-14)27(23,24)21-15-6-7-15/h2-5,8,11-12,15,21H,6-7,9-10H2,1H3.
What are the key properties of 2-(3-methylphenoxy)ethyl 4-chloro-3-(cyclopropylsulfamoyl)benzoate?
2-(3-methylphenoxy)ethyl 4-chloro-3-(cyclopropylsulfamoyl)benzoate has a molecular weight of 409.89 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenoxy)ethyl 4-chloro-3-(cyclopropylsulfamoyl)benzoate is sourced from PubChem (CID 8672225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).