methyl 4-chloro-3-[3-(3-methylphenoxy)propylsulfamoyl]benzoate

C18H20ClNO5S — CID 35317371

IUPACmethyl 4-chloro-3-[3-(3-methylphenoxy)propylsulfamoyl]benzoate
SMILESCOC(=O)c1ccc(Cl)c(S(=O)(=O)NCCCOc2cccc(C)c2)c1
InChIInChI=1S/C18H20ClNO5S/c1-13-5-3-6-15(11-13)25-10-4-9-20-26(22,23)17-12-14(18(21)24-2)7-8-16(17)19/h3,5-8,11-12,20H,4,9-10H2,1-2H3
InChIKeyFXSFRRAOGKSYLC-UHFFFAOYSA-N
MW397.88 g/mol
LogP3.18
Rot. Bonds8

About methyl 4-chloro-3-[3-(3-methylphenoxy)propylsulfamoyl]benzoate

methyl 4-chloro-3-[3-(3-methylphenoxy)propylsulfamoyl]benzoate (PubChem CID 35317371) has the molecular formula C18H20ClNO5S and a molecular weight of 397.88 g/mol. Its IUPAC name is methyl 4-chloro-3-[3-(3-methylphenoxy)propylsulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[3-(3-methylphenoxy)propylsulfamoyl]benzoate
PubChem CID35317371
Molecular FormulaC18H20ClNO5S
Molecular Weight397.88 g/mol
Exact Mass397.08
IUPAC Namemethyl 4-chloro-3-[3-(3-methylphenoxy)propylsulfamoyl]benzoate
SMILESCOC(=O)c1ccc(Cl)c(S(=O)(=O)NCCCOc2cccc(C)c2)c1
InChIInChI=1S/C18H20ClNO5S/c1-13-5-3-6-15(11-13)25-10-4-9-20-26(22,23)17-12-14(18(21)24-2)7-8-16(17)19/h3,5-8,11-12,20H,4,9-10H2,1-2H3
InChIKeyFXSFRRAOGKSYLC-UHFFFAOYSA-N
XLogP3.18
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.88
LogP ≤ 53.18
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 3-[3-(3-methylphenoxy)propylsulfamoyl]benzoate
CID 31769281
2-chloro-N-[3-(3-methylphenoxy)propyl]benzenesulfonamide
CID 46644070
2-(3-methylphenoxy)ethyl 4-chloro-3-(cyclopropylsulfamoyl)benzoate
CID 8672225
4-chloro-3-[(4-methoxyphenyl)sulfamoyl]-N-[2-(3-methylphenoxy)ethyl]benzamide
CID 24547957
4-chloro-N-[3-(3-methylphenoxy)propyl]-3-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 42923752
4-chloro-3-(3-methoxypropylsulfamoyl)benzoic acid
CID 19096061
4-chloro-N-[2-(3-methylphenoxy)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 17488166
2-methoxy-5-methyl-N-[2-(3-methylphenoxy)ethyl]benzenesulfonamide
CID 8800419
3-(butylsulfamoyl)-4-chlorobenzoyl chloride
CID 21316600
methyl 3-[2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonylamino]ethoxy]benzoate
CID 38112399
methyl 4-(3-aminopropylsulfamoyl)-3-chlorobenzoate
CID 119962169
methyl 3-[2-(3-methoxyphenoxy)ethylsulfamoyl]benzoate
CID 34111692

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[3-(3-methylphenoxy)propylsulfamoyl]benzoate?
The IUPAC name of methyl 4-chloro-3-[3-(3-methylphenoxy)propylsulfamoyl]benzoate (CID 35317371) is methyl 4-chloro-3-[3-(3-methylphenoxy)propylsulfamoyl]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[3-(3-methylphenoxy)propylsulfamoyl]benzoate?
The canonical SMILES for methyl 4-chloro-3-[3-(3-methylphenoxy)propylsulfamoyl]benzoate is COC(=O)c1ccc(Cl)c(S(=O)(=O)NCCCOc2cccc(C)c2)c1.
What is the InChIKey of methyl 4-chloro-3-[3-(3-methylphenoxy)propylsulfamoyl]benzoate?
The InChIKey is FXSFRRAOGKSYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO5S/c1-13-5-3-6-15(11-13)25-10-4-9-20-26(22,23)17-12-14(18(21)24-2)7-8-16(17)19/h3,5-8,11-12,20H,4,9-10H2,1-2H3.
What are the key properties of methyl 4-chloro-3-[3-(3-methylphenoxy)propylsulfamoyl]benzoate?
methyl 4-chloro-3-[3-(3-methylphenoxy)propylsulfamoyl]benzoate has a molecular weight of 397.88 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[3-(3-methylphenoxy)propylsulfamoyl]benzoate is sourced from PubChem (CID 35317371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).