methyl 2-methyl-5-[[4-(4-propoxyphenyl)phenyl]sulfamoyl]benzoate

C24H25NO5S — CID 58937229

IUPACmethyl 2-methyl-5-[[4-(4-propoxyphenyl)phenyl]sulfamoyl]benzoate
SMILESCCCOc1ccc(-c2ccc(NS(=O)(=O)c3ccc(C)c(C(=O)OC)c3)cc2)cc1
InChIInChI=1S/C24H25NO5S/c1-4-15-30-21-12-8-19(9-13-21)18-6-10-20(11-7-18)25-31(27,28)22-14-5-17(2)23(16-22)24(26)29-3/h5-14,16,25H,4,15H2,1-3H3
InChIKeyDFCHUZRFYDCOSP-UHFFFAOYSA-N
MW439.53 g/mol
LogP5.04
Rot. Bonds8

About methyl 2-methyl-5-[[4-(4-propoxyphenyl)phenyl]sulfamoyl]benzoate

methyl 2-methyl-5-[[4-(4-propoxyphenyl)phenyl]sulfamoyl]benzoate (PubChem CID 58937229) has the molecular formula C24H25NO5S and a molecular weight of 439.53 g/mol. Its IUPAC name is methyl 2-methyl-5-[[4-(4-propoxyphenyl)phenyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-methyl-5-[[4-(4-propoxyphenyl)phenyl]sulfamoyl]benzoate
PubChem CID58937229
Molecular FormulaC24H25NO5S
Molecular Weight439.53 g/mol
Exact Mass439.15
IUPAC Namemethyl 2-methyl-5-[[4-(4-propoxyphenyl)phenyl]sulfamoyl]benzoate
SMILESCCCOc1ccc(-c2ccc(NS(=O)(=O)c3ccc(C)c(C(=O)OC)c3)cc2)cc1
InChIInChI=1S/C24H25NO5S/c1-4-15-30-21-12-8-19(9-13-21)18-6-10-20(11-7-18)25-31(27,28)22-14-5-17(2)23(16-22)24(26)29-3/h5-14,16,25H,4,15H2,1-3H3
InChIKeyDFCHUZRFYDCOSP-UHFFFAOYSA-N
XLogP5.04
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.53
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-[[4-[(3,5-dimethylphenyl)methoxy]phenyl]sulfamoyl]-2-methylbenzoate
CID 58937149
methyl 2-methyl-5-(propylsulfamoyl)benzoate
CID 95970856
methyl 5-[[4-(cyanomethyl)phenyl]sulfamoyl]-2-methylbenzoate
CID 95971299
5-[(4-ethoxyphenyl)sulfamoyl]-N,2-dimethyl-N-propylbenzamide
CID 86866408
methyl 5-[(6-chloro-3-pyridinyl)sulfamoyl]-2-methylbenzoate
CID 87814534
N-(4-ethoxyphenyl)-4-methyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 27670419
N-(4-ethoxyphenyl)-5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzamide
CID 26561579
5-[(4-methoxyphenyl)sulfamoyl]-N-(3-methoxypropyl)-2-methylbenzamide
CID 2518189
4-[(3,4-dimethylphenyl)sulfonylamino]-N-[4-(2-methoxyethoxy)phenyl]benzamide
CID 55658123
N-butan-2-yl-5-[(4-methoxyphenyl)sulfamoyl]-2-methylbenzamide
CID 51160733
5-[[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfamoyl]-2-methylbenzoic acid
CID 58937182
6-amino-N-(4-propoxyphenyl)pyridine-3-sulfonamide
CID 62328717

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-[[4-(4-propoxyphenyl)phenyl]sulfamoyl]benzoate?
The IUPAC name of methyl 2-methyl-5-[[4-(4-propoxyphenyl)phenyl]sulfamoyl]benzoate (CID 58937229) is methyl 2-methyl-5-[[4-(4-propoxyphenyl)phenyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 2-methyl-5-[[4-(4-propoxyphenyl)phenyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 2-methyl-5-[[4-(4-propoxyphenyl)phenyl]sulfamoyl]benzoate is CCCOc1ccc(-c2ccc(NS(=O)(=O)c3ccc(C)c(C(=O)OC)c3)cc2)cc1.
What is the InChIKey of methyl 2-methyl-5-[[4-(4-propoxyphenyl)phenyl]sulfamoyl]benzoate?
The InChIKey is DFCHUZRFYDCOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO5S/c1-4-15-30-21-12-8-19(9-13-21)18-6-10-20(11-7-18)25-31(27,28)22-14-5-17(2)23(16-22)24(26)29-3/h5-14,16,25H,4,15H2,1-3H3.
What are the key properties of methyl 2-methyl-5-[[4-(4-propoxyphenyl)phenyl]sulfamoyl]benzoate?
methyl 2-methyl-5-[[4-(4-propoxyphenyl)phenyl]sulfamoyl]benzoate has a molecular weight of 439.53 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-[[4-(4-propoxyphenyl)phenyl]sulfamoyl]benzoate is sourced from PubChem (CID 58937229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).