methyl 7-(pyridin-3-ylsulfonylamino)heptanoate

C13H20N2O4S — CID 87038191

IUPACmethyl 7-(pyridin-3-ylsulfonylamino)heptanoate
SMILESCOC(=O)CCCCCCNS(=O)(=O)c1cccnc1
InChIInChI=1S/C13H20N2O4S/c1-19-13(16)8-4-2-3-5-10-15-20(17,18)12-7-6-9-14-11-12/h6-7,9,11,15H,2-5,8,10H2,1H3
InChIKeyRXPODEFRCRHXTQ-UHFFFAOYSA-N
MW300.38 g/mol
LogP1.48
Rot. Bonds9

About methyl 7-(pyridin-3-ylsulfonylamino)heptanoate

methyl 7-(pyridin-3-ylsulfonylamino)heptanoate (PubChem CID 87038191) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is methyl 7-(pyridin-3-ylsulfonylamino)heptanoate.

Molecular Properties

Compound Namemethyl 7-(pyridin-3-ylsulfonylamino)heptanoate
PubChem CID87038191
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Namemethyl 7-(pyridin-3-ylsulfonylamino)heptanoate
SMILESCOC(=O)CCCCCCNS(=O)(=O)c1cccnc1
InChIInChI=1S/C13H20N2O4S/c1-19-13(16)8-4-2-3-5-10-15-20(17,18)12-7-6-9-14-11-12/h6-7,9,11,15H,2-5,8,10H2,1H3
InChIKeyRXPODEFRCRHXTQ-UHFFFAOYSA-N
XLogP1.48
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.48
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 7-(benzenesulfonamido)heptanoate
CID 31847638
N-(4-aminobutyl)pyridine-3-sulfonamide
CID 60893787
methyl 6-[(6-cyano-3-pyridinyl)sulfonylamino]hexanoate
CID 115602651
methyl 6-[(3,5-difluorophenyl)sulfonylamino]hexanoate
CID 43409144
methyl 6-(thiophen-2-ylsulfonylamino)hexanoate
CID 43404961
N-propylpyridine-3-sulfonamide
CID 43258995
methyl 6-[(2-cyano-3-pyridinyl)sulfonylamino]hexanoate
CID 106545225
methyl (4S)-8-[(4-chlorophenyl)sulfonylamino]-4-(2-pyridin-3-yloxyethyl)octanoate
CID 10096207
N-[2-(2-methoxyethylamino)ethyl]pyridine-3-sulfonamide
CID 83038911
methyl 4-[(2-chloropyrimidin-5-yl)sulfonylamino]butanoate
CID 61249062
N-[3-(2-aminoethoxy)propyl]pyridine-3-sulfonamide
CID 114171596
6-[(3-methoxyphenyl)sulfonylamino]hexanoic acid
CID 68502210

Frequently Asked Questions

What is the IUPAC name of methyl 7-(pyridin-3-ylsulfonylamino)heptanoate?
The IUPAC name of methyl 7-(pyridin-3-ylsulfonylamino)heptanoate (CID 87038191) is methyl 7-(pyridin-3-ylsulfonylamino)heptanoate.
What is the SMILES notation for methyl 7-(pyridin-3-ylsulfonylamino)heptanoate?
The canonical SMILES for methyl 7-(pyridin-3-ylsulfonylamino)heptanoate is COC(=O)CCCCCCNS(=O)(=O)c1cccnc1.
What is the InChIKey of methyl 7-(pyridin-3-ylsulfonylamino)heptanoate?
The InChIKey is RXPODEFRCRHXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-19-13(16)8-4-2-3-5-10-15-20(17,18)12-7-6-9-14-11-12/h6-7,9,11,15H,2-5,8,10H2,1H3.
What are the key properties of methyl 7-(pyridin-3-ylsulfonylamino)heptanoate?
methyl 7-(pyridin-3-ylsulfonylamino)heptanoate has a molecular weight of 300.38 g/mol, XLogP of 1.48, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(pyridin-3-ylsulfonylamino)heptanoate is sourced from PubChem (CID 87038191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).