methyl 4-[5-hydroxypentyl(methyl)sulfamoyl]benzoate

C14H21NO5S — CID 107203072

IUPACmethyl 4-[5-hydroxypentyl(methyl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N(C)CCCCCO)cc1
InChIInChI=1S/C14H21NO5S/c1-15(10-4-3-5-11-16)21(18,19)13-8-6-12(7-9-13)14(17)20-2/h6-9,16H,3-5,10-11H2,1-2H3
InChIKeyHZFTXTSRWDOBTL-UHFFFAOYSA-N
MW315.39 g/mol
LogP1.26
Rot. Bonds8

About methyl 4-[5-hydroxypentyl(methyl)sulfamoyl]benzoate

methyl 4-[5-hydroxypentyl(methyl)sulfamoyl]benzoate (PubChem CID 107203072) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is methyl 4-[5-hydroxypentyl(methyl)sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-hydroxypentyl(methyl)sulfamoyl]benzoate
PubChem CID107203072
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Namemethyl 4-[5-hydroxypentyl(methyl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N(C)CCCCCO)cc1
InChIInChI=1S/C14H21NO5S/c1-15(10-4-3-5-11-16)21(18,19)13-8-6-12(7-9-13)14(17)20-2/h6-9,16H,3-5,10-11H2,1-2H3
InChIKeyHZFTXTSRWDOBTL-UHFFFAOYSA-N
XLogP1.26
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 51.26
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

4-acetyl-N-(5-hydroxypentyl)-N-methylbenzenesulfonamide
CID 103731031
4-[5-hydroxypentyl(methyl)sulfamoyl]benzenecarbothioamide
CID 107199767
methyl 4-[methoxy(methyl)sulfamoyl]benzoate
CID 35459995
4-(1-aminoethyl)-N-(5-hydroxypentyl)-N-methylbenzenesulfonamide
CID 107200603
methyl 4-(4-hydroxybutylsulfamoyl)benzoate
CID 106844012
N-(3-hydroxypropyl)-N,4-dimethylbenzenesulfonamide
CID 11287998
3-bromo-N-(5-hydroxypentyl)-4-methoxy-N-methylbenzenesulfonamide
CID 104982030
3-[5-hydroxypentyl(methyl)sulfamoyl]benzoic acid
CID 104651414
methyl 4-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]benzoate
CID 26057385
methyl 4-[(2-methoxyphenyl)methyl-methylsulfamoyl]benzoate
CID 26528290
3-amino-N-(5-hydroxypentyl)-N,4-dimethylbenzenesulfonamide
CID 107197609
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-hydroxypentyl(methyl)sulfamoyl]benzoate?
The IUPAC name of methyl 4-[5-hydroxypentyl(methyl)sulfamoyl]benzoate (CID 107203072) is methyl 4-[5-hydroxypentyl(methyl)sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-[5-hydroxypentyl(methyl)sulfamoyl]benzoate?
The canonical SMILES for methyl 4-[5-hydroxypentyl(methyl)sulfamoyl]benzoate is COC(=O)c1ccc(S(=O)(=O)N(C)CCCCCO)cc1.
What is the InChIKey of methyl 4-[5-hydroxypentyl(methyl)sulfamoyl]benzoate?
The InChIKey is HZFTXTSRWDOBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-15(10-4-3-5-11-16)21(18,19)13-8-6-12(7-9-13)14(17)20-2/h6-9,16H,3-5,10-11H2,1-2H3.
What are the key properties of methyl 4-[5-hydroxypentyl(methyl)sulfamoyl]benzoate?
methyl 4-[5-hydroxypentyl(methyl)sulfamoyl]benzoate has a molecular weight of 315.39 g/mol, XLogP of 1.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-hydroxypentyl(methyl)sulfamoyl]benzoate is sourced from PubChem (CID 107203072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).