methyl 7-(benzenesulfonamido)heptanoate

C14H21NO4S — CID 31847638

IUPACmethyl 7-(benzenesulfonamido)heptanoate
SMILESCOC(=O)CCCCCCNS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H21NO4S/c1-19-14(16)11-7-2-3-8-12-15-20(17,18)13-9-5-4-6-10-13/h4-6,9-10,15H,2-3,7-8,11-12H2,1H3
InChIKeyUJVKKBACSPDIOB-UHFFFAOYSA-N
MW299.39 g/mol
LogP2.09
Rot. Bonds9

About methyl 7-(benzenesulfonamido)heptanoate

methyl 7-(benzenesulfonamido)heptanoate (PubChem CID 31847638) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is methyl 7-(benzenesulfonamido)heptanoate.

Molecular Properties

Compound Namemethyl 7-(benzenesulfonamido)heptanoate
PubChem CID31847638
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Namemethyl 7-(benzenesulfonamido)heptanoate
SMILESCOC(=O)CCCCCCNS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H21NO4S/c1-19-14(16)11-7-2-3-8-12-15-20(17,18)13-9-5-4-6-10-13/h4-6,9-10,15H,2-3,7-8,11-12H2,1H3
InChIKeyUJVKKBACSPDIOB-UHFFFAOYSA-N
XLogP2.09
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 7-(pyridin-3-ylsulfonylamino)heptanoate
CID 87038191
6-(benzenesulfonamido)-N-hydroxyhexanamide
CID 11601667
methyl 6-[(3,5-difluorophenyl)sulfonylamino]hexanoate
CID 43409144
methyl 6-(thiophen-2-ylsulfonylamino)hexanoate
CID 43404961
N-tridecylbenzenesulfonamide
CID 3514704
methyl 4-[(4-nitrophenyl)sulfonylamino]butanoate
CID 2054576
6-[(3-methoxyphenyl)sulfonylamino]hexanoic acid
CID 68502210
N-(4-bromobutyl)benzenesulfonamide
CID 106846700
methyl 6-(3,4-dihydronaphthalen-2-ylsulfonylamino)hexanoate
CID 39912433
methyl 6-[(6-cyano-3-pyridinyl)sulfonylamino]hexanoate
CID 115602651
N-[6-(2-benzoylhydrazinyl)-6-oxohexyl]benzenesulfonamide
CID 10810370
7-(benzenesulfonamido)-N-(2-phenoxyethyl)heptanamide
CID 4178016

Frequently Asked Questions

What is the IUPAC name of methyl 7-(benzenesulfonamido)heptanoate?
The IUPAC name of methyl 7-(benzenesulfonamido)heptanoate (CID 31847638) is methyl 7-(benzenesulfonamido)heptanoate.
What is the SMILES notation for methyl 7-(benzenesulfonamido)heptanoate?
The canonical SMILES for methyl 7-(benzenesulfonamido)heptanoate is COC(=O)CCCCCCNS(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 7-(benzenesulfonamido)heptanoate?
The InChIKey is UJVKKBACSPDIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-19-14(16)11-7-2-3-8-12-15-20(17,18)13-9-5-4-6-10-13/h4-6,9-10,15H,2-3,7-8,11-12H2,1H3.
What are the key properties of methyl 7-(benzenesulfonamido)heptanoate?
methyl 7-(benzenesulfonamido)heptanoate has a molecular weight of 299.39 g/mol, XLogP of 2.09, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(benzenesulfonamido)heptanoate is sourced from PubChem (CID 31847638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).