4-methyl-3-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid

C14H21NO5S — CID 115588864

IUPAC4-methyl-3-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)NCCOCC(C)C
InChIInChI=1S/C14H21NO5S/c1-10(2)9-20-7-6-15-21(18,19)13-8-12(14(16)17)5-4-11(13)3/h4-5,8,10,15H,6-7,9H2,1-3H3,(H,16,17)
InChIKeyPAGDMFNZYFZNEA-UHFFFAOYSA-N
MW315.39 g/mol
LogP1.64
Rot. Bonds8

About 4-methyl-3-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid

4-methyl-3-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid (PubChem CID 115588864) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is 4-methyl-3-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid
PubChem CID115588864
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Name4-methyl-3-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)NCCOCC(C)C
InChIInChI=1S/C14H21NO5S/c1-10(2)9-20-7-6-15-21(18,19)13-8-12(14(16)17)5-4-11(13)3/h4-5,8,10,15H,6-7,9H2,1-3H3,(H,16,17)
InChIKeyPAGDMFNZYFZNEA-UHFFFAOYSA-N
XLogP1.64
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-3-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid
CID 115588874
4-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid
CID 115588284
5-methyl-4-[2-(2-methylpropoxy)ethylsulfamoyl]furan-2-carboxylic acid
CID 104654561
3-[2-(2-hydroxyethoxy)ethylsulfamoyl]-4,5-dimethylbenzoic acid
CID 62498475
3-(5-hydroxypentylsulfamoyl)-4-methylbenzoic acid
CID 107316564
3-[(3-amino-2,2-dimethyl-3-oxopropyl)sulfamoyl]-4-methylbenzoic acid
CID 106275642
4-methyl-3-(octylsulfamoyl)benzoic acid
CID 100820248
4-methyl-3-[2-(3-methylbutoxy)ethylsulfonyl]benzoic acid
CID 61484599
4-methyl-3-(2-methylsulfinylpropylsulfamoyl)benzoic acid
CID 104656134
4-methyl-3-(2,2,2-trifluoroethylsulfamoyl)benzoic acid
CID 29043972
4-methyl-3-(5-methylhexan-2-ylsulfamoyl)benzoic acid
CID 43401328
4-methyl-3-(pent-3-ynylsulfamoyl)benzoic acid
CID 116642723

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid?
The IUPAC name of 4-methyl-3-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid (CID 115588864) is 4-methyl-3-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid.
What is the SMILES notation for 4-methyl-3-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid?
The canonical SMILES for 4-methyl-3-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid is Cc1ccc(C(=O)O)cc1S(=O)(=O)NCCOCC(C)C.
What is the InChIKey of 4-methyl-3-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid?
The InChIKey is PAGDMFNZYFZNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-10(2)9-20-7-6-15-21(18,19)13-8-12(14(16)17)5-4-11(13)3/h4-5,8,10,15H,6-7,9H2,1-3H3,(H,16,17).
What are the key properties of 4-methyl-3-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid?
4-methyl-3-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid has a molecular weight of 315.39 g/mol, XLogP of 1.64, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid is sourced from PubChem (CID 115588864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).