methyl 4-(2-chloroethylsulfamoylamino)butanoate

C7H15ClN2O4S — CID 130470328

IUPACmethyl 4-(2-chloroethylsulfamoylamino)butanoate
SMILESCOC(=O)CCCNS(=O)(=O)NCCCl
InChIInChI=1S/C7H15ClN2O4S/c1-14-7(11)3-2-5-9-15(12,13)10-6-4-8/h9-10H,2-6H2,1H3
InChIKeyDBSDBNKYBRGASU-UHFFFAOYSA-N
MW258.73 g/mol
LogP-0.40
Rot. Bonds8

About methyl 4-(2-chloroethylsulfamoylamino)butanoate

methyl 4-(2-chloroethylsulfamoylamino)butanoate (PubChem CID 130470328) has the molecular formula C7H15ClN2O4S and a molecular weight of 258.73 g/mol. Its IUPAC name is methyl 4-(2-chloroethylsulfamoylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(2-chloroethylsulfamoylamino)butanoate
PubChem CID130470328
Molecular FormulaC7H15ClN2O4S
Molecular Weight258.73 g/mol
Exact Mass258.04
IUPAC Namemethyl 4-(2-chloroethylsulfamoylamino)butanoate
SMILESCOC(=O)CCCNS(=O)(=O)NCCCl
InChIInChI=1S/C7H15ClN2O4S/c1-14-7(11)3-2-5-9-15(12,13)10-6-4-8/h9-10H,2-6H2,1H3
InChIKeyDBSDBNKYBRGASU-UHFFFAOYSA-N
XLogP-0.40
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.73
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-chloroethylsulfamoylamino)butanoate?
The IUPAC name of methyl 4-(2-chloroethylsulfamoylamino)butanoate (CID 130470328) is methyl 4-(2-chloroethylsulfamoylamino)butanoate.
What is the SMILES notation for methyl 4-(2-chloroethylsulfamoylamino)butanoate?
The canonical SMILES for methyl 4-(2-chloroethylsulfamoylamino)butanoate is COC(=O)CCCNS(=O)(=O)NCCCl.
What is the InChIKey of methyl 4-(2-chloroethylsulfamoylamino)butanoate?
The InChIKey is DBSDBNKYBRGASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15ClN2O4S/c1-14-7(11)3-2-5-9-15(12,13)10-6-4-8/h9-10H,2-6H2,1H3.
What are the key properties of methyl 4-(2-chloroethylsulfamoylamino)butanoate?
methyl 4-(2-chloroethylsulfamoylamino)butanoate has a molecular weight of 258.73 g/mol, XLogP of -0.40, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-chloroethylsulfamoylamino)butanoate is sourced from PubChem (CID 130470328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).