methyl 6-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]hexanoate

C11H18ClN3O4S — CID 106150575

IUPACmethyl 6-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]hexanoate
SMILESCOC(=O)CCCCCNS(=O)(=O)c1c(Cl)cnn1C
InChIInChI=1S/C11H18ClN3O4S/c1-15-11(9(12)8-13-15)20(17,18)14-7-5-3-4-6-10(16)19-2/h8,14H,3-7H2,1-2H3
InChIKeyLFILJQBGZHUMED-UHFFFAOYSA-N
MW323.80 g/mol
LogP1.09
Rot. Bonds8

About methyl 6-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]hexanoate

methyl 6-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]hexanoate (PubChem CID 106150575) has the molecular formula C11H18ClN3O4S and a molecular weight of 323.80 g/mol. Its IUPAC name is methyl 6-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]hexanoate
PubChem CID106150575
Molecular FormulaC11H18ClN3O4S
Molecular Weight323.80 g/mol
Exact Mass323.07
IUPAC Namemethyl 6-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]hexanoate
SMILESCOC(=O)CCCCCNS(=O)(=O)c1c(Cl)cnn1C
InChIInChI=1S/C11H18ClN3O4S/c1-15-11(9(12)8-13-15)20(17,18)14-7-5-3-4-6-10(16)19-2/h8,14H,3-7H2,1-2H3
InChIKeyLFILJQBGZHUMED-UHFFFAOYSA-N
XLogP1.09
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.80
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]hexanoate?
The IUPAC name of methyl 6-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]hexanoate (CID 106150575) is methyl 6-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]hexanoate.
What is the SMILES notation for methyl 6-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]hexanoate?
The canonical SMILES for methyl 6-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]hexanoate is COC(=O)CCCCCNS(=O)(=O)c1c(Cl)cnn1C.
What is the InChIKey of methyl 6-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]hexanoate?
The InChIKey is LFILJQBGZHUMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3O4S/c1-15-11(9(12)8-13-15)20(17,18)14-7-5-3-4-6-10(16)19-2/h8,14H,3-7H2,1-2H3.
What are the key properties of methyl 6-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]hexanoate?
methyl 6-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]hexanoate has a molecular weight of 323.80 g/mol, XLogP of 1.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]hexanoate is sourced from PubChem (CID 106150575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).