methyl 2-(4-ethylsulfanylbutan-2-ylsulfamoyl)benzoate

C14H21NO4S2 — CID 103836477

IUPACmethyl 2-(4-ethylsulfanylbutan-2-ylsulfamoyl)benzoate
SMILESCCSCCC(C)NS(=O)(=O)c1ccccc1C(=O)OC
InChIInChI=1S/C14H21NO4S2/c1-4-20-10-9-11(2)15-21(17,18)13-8-6-5-7-12(13)14(16)19-3/h5-8,11,15H,4,9-10H2,1-3H3
InChIKeyONMAOFGTSNCUAI-UHFFFAOYSA-N
MW331.46 g/mol
LogP2.28
Rot. Bonds8

About methyl 2-(4-ethylsulfanylbutan-2-ylsulfamoyl)benzoate

methyl 2-(4-ethylsulfanylbutan-2-ylsulfamoyl)benzoate (PubChem CID 103836477) has the molecular formula C14H21NO4S2 and a molecular weight of 331.46 g/mol. Its IUPAC name is methyl 2-(4-ethylsulfanylbutan-2-ylsulfamoyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(4-ethylsulfanylbutan-2-ylsulfamoyl)benzoate
PubChem CID103836477
Molecular FormulaC14H21NO4S2
Molecular Weight331.46 g/mol
Exact Mass331.09
IUPAC Namemethyl 2-(4-ethylsulfanylbutan-2-ylsulfamoyl)benzoate
SMILESCCSCCC(C)NS(=O)(=O)c1ccccc1C(=O)OC
InChIInChI=1S/C14H21NO4S2/c1-4-20-10-9-11(2)15-21(17,18)13-8-6-5-7-12(13)14(16)19-3/h5-8,11,15H,4,9-10H2,1-3H3
InChIKeyONMAOFGTSNCUAI-UHFFFAOYSA-N
XLogP2.28
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.28
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 2-(pentan-2-ylsulfamoyl)benzoate
CID 3778336
methyl 2-(pent-4-en-2-ylsulfamoyl)benzoate
CID 103833670
methyl 2-(hexan-3-ylsulfamoyl)benzoate
CID 103833550
methyl 2-[(1-hydroxy-4-methylpentan-2-yl)sulfamoyl]benzoate
CID 61247386
(2R)-4-hydroxy-2-[(2-methoxycarbonylphenyl)sulfonylamino]butanoic acid
CID 104933807
N-(4-ethylsulfanylbutan-2-yl)-2-methyl-3-(methylaminomethyl)benzenesulfonamide
CID 106084684
methyl 2-[(2-hydroxy-1-phenylethyl)sulfamoyl]benzoate
CID 3447772
methyl 2-(2-ethylbutylsulfamoyl)benzoate
CID 115753533
2-(ethylaminomethyl)-N-(4-methoxybutan-2-yl)benzenesulfonamide
CID 106067499
methyl 2-[[(1R)-1-cyclopentylethyl]sulfamoyl]benzoate
CID 102920550
methyl 2-[[(1S)-1-cyclopentylethyl]sulfamoyl]benzoate
CID 102920549
methyl 2-(2-propan-2-yloxyethylsulfamoyl)benzoate
CID 104600714

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-ethylsulfanylbutan-2-ylsulfamoyl)benzoate?
The IUPAC name of methyl 2-(4-ethylsulfanylbutan-2-ylsulfamoyl)benzoate (CID 103836477) is methyl 2-(4-ethylsulfanylbutan-2-ylsulfamoyl)benzoate.
What is the SMILES notation for methyl 2-(4-ethylsulfanylbutan-2-ylsulfamoyl)benzoate?
The canonical SMILES for methyl 2-(4-ethylsulfanylbutan-2-ylsulfamoyl)benzoate is CCSCCC(C)NS(=O)(=O)c1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-(4-ethylsulfanylbutan-2-ylsulfamoyl)benzoate?
The InChIKey is ONMAOFGTSNCUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S2/c1-4-20-10-9-11(2)15-21(17,18)13-8-6-5-7-12(13)14(16)19-3/h5-8,11,15H,4,9-10H2,1-3H3.
What are the key properties of methyl 2-(4-ethylsulfanylbutan-2-ylsulfamoyl)benzoate?
methyl 2-(4-ethylsulfanylbutan-2-ylsulfamoyl)benzoate has a molecular weight of 331.46 g/mol, XLogP of 2.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-ethylsulfanylbutan-2-ylsulfamoyl)benzoate is sourced from PubChem (CID 103836477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).