tert-butyl 4-[chlorosulfonyl(methyl)amino]butanoate

C9H18ClNO4S — CID 167597453

IUPACtert-butyl 4-[chlorosulfonyl(methyl)amino]butanoate
SMILESCN(CCCC(=O)OC(C)(C)C)S(=O)(=O)Cl
InChIInChI=1S/C9H18ClNO4S/c1-9(2,3)15-8(12)6-5-7-11(4)16(10,13)14/h5-7H2,1-4H3
InChIKeyJGRXEXCIGRMSQH-UHFFFAOYSA-N
MW271.77 g/mol
LogP1.52
Rot. Bonds5

About tert-butyl 4-[chlorosulfonyl(methyl)amino]butanoate

tert-butyl 4-[chlorosulfonyl(methyl)amino]butanoate (PubChem CID 167597453) has the molecular formula C9H18ClNO4S and a molecular weight of 271.77 g/mol. Its IUPAC name is tert-butyl 4-[chlorosulfonyl(methyl)amino]butanoate.

Molecular Properties

Compound Nametert-butyl 4-[chlorosulfonyl(methyl)amino]butanoate
PubChem CID167597453
Molecular FormulaC9H18ClNO4S
Molecular Weight271.77 g/mol
Exact Mass271.06
IUPAC Nametert-butyl 4-[chlorosulfonyl(methyl)amino]butanoate
SMILESCN(CCCC(=O)OC(C)(C)C)S(=O)(=O)Cl
InChIInChI=1S/C9H18ClNO4S/c1-9(2,3)15-8(12)6-5-7-11(4)16(10,13)14/h5-7H2,1-4H3
InChIKeyJGRXEXCIGRMSQH-UHFFFAOYSA-N
XLogP1.52
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.77
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Tert-butyl 4-[fluorosulfonyl(methyl)amino]butanoate
CID 166273464
Methyl 4-[[butyl(methyl)sulfamoyl]-methylamino]butanoate
CID 54942530
Methyl 4-[dimethylsulfamoyl(methyl)amino]butanoate
CID 55028428

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[chlorosulfonyl(methyl)amino]butanoate?
The IUPAC name of tert-butyl 4-[chlorosulfonyl(methyl)amino]butanoate (CID 167597453) is tert-butyl 4-[chlorosulfonyl(methyl)amino]butanoate.
What is the SMILES notation for tert-butyl 4-[chlorosulfonyl(methyl)amino]butanoate?
The canonical SMILES for tert-butyl 4-[chlorosulfonyl(methyl)amino]butanoate is CN(CCCC(=O)OC(C)(C)C)S(=O)(=O)Cl.
What is the InChIKey of tert-butyl 4-[chlorosulfonyl(methyl)amino]butanoate?
The InChIKey is JGRXEXCIGRMSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClNO4S/c1-9(2,3)15-8(12)6-5-7-11(4)16(10,13)14/h5-7H2,1-4H3.
What are the key properties of tert-butyl 4-[chlorosulfonyl(methyl)amino]butanoate?
tert-butyl 4-[chlorosulfonyl(methyl)amino]butanoate has a molecular weight of 271.77 g/mol, XLogP of 1.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[chlorosulfonyl(methyl)amino]butanoate is sourced from PubChem (CID 167597453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).