ethyl 3-(chlorosulfonylamino)propanoate;methyl 4-[(chlorosulfonylamino)methyl]benzoate

C14H20Cl2N2O8S2 — CID 161349596

IUPACethyl 3-(chlorosulfonylamino)propanoate;methyl 4-[(chlorosulfonylamino)methyl]benzoate
SMILESCCOC(=O)CCNS(=O)(=O)Cl.COC(=O)c1ccc(CNS(=O)(=O)Cl)cc1
InChIInChI=1S/C9H10ClNO4S.C5H10ClNO4S/c1-15-9(12)8-4-2-7(3-5-8)6-11-16(10,13)14;1-2-11-5(8)3-4-7-12(6,9)10/h2-5,11H,6H2,1H3;7H,2-4H2,1H3
InChIKeyVNTJKLAGLQYEKN-UHFFFAOYSA-N
MW479.36 g/mol
LogP1.06
Rot. Bonds9

About ethyl 3-(chlorosulfonylamino)propanoate;methyl 4-[(chlorosulfonylamino)methyl]benzoate

ethyl 3-(chlorosulfonylamino)propanoate;methyl 4-[(chlorosulfonylamino)methyl]benzoate (PubChem CID 161349596) has the molecular formula C14H20Cl2N2O8S2 and a molecular weight of 479.36 g/mol. Its IUPAC name is ethyl 3-(chlorosulfonylamino)propanoate;methyl 4-[(chlorosulfonylamino)methyl]benzoate.

Molecular Properties

Compound Nameethyl 3-(chlorosulfonylamino)propanoate;methyl 4-[(chlorosulfonylamino)methyl]benzoate
PubChem CID161349596
Molecular FormulaC14H20Cl2N2O8S2
Molecular Weight479.36 g/mol
Exact Mass478.00
IUPAC Nameethyl 3-(chlorosulfonylamino)propanoate;methyl 4-[(chlorosulfonylamino)methyl]benzoate
SMILESCCOC(=O)CCNS(=O)(=O)Cl.COC(=O)c1ccc(CNS(=O)(=O)Cl)cc1
InChIInChI=1S/C9H10ClNO4S.C5H10ClNO4S/c1-15-9(12)8-4-2-7(3-5-8)6-11-16(10,13)14;1-2-11-5(8)3-4-7-12(6,9)10/h2-5,11H,6H2,1H3;7H,2-4H2,1H3
InChIKeyVNTJKLAGLQYEKN-UHFFFAOYSA-N
XLogP1.06
TPSA144.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.36
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 4-[[(3-ethoxy-3-oxopropyl)amino]methyl]benzoate
CID 60649490
methyl 4-[[(3-ethoxy-3-oxopropyl)-methylamino]methyl]benzoate
CID 62013375
methyl 4-[3-[(4-acetylphenyl)sulfonylamino]propanoyloxymethyl]benzoate
CID 7725653
methyl 4-[(2-ethoxy-2-oxoethyl)sulfamoyl]benzoate
CID 60817086
methyl 4-[(2-ethylsulfonylethylamino)methyl]benzoate
CID 113245478
methyl 4-[(3-chloropropylsulfonylamino)methyl]benzoate
CID 43654228
4-[[(4-ethoxy-4-oxobutyl)amino]methyl]benzoic acid
CID 64578353
ethyl 3-[[4-(aminomethyl)phenyl]sulfonylamino]propanoate
CID 69157083
methyl 4-(3-ethoxy-3-oxopropyl)sulfanylbenzoate
CID 125468867
methyl 4-[(2-sulfamoylethylamino)methyl]benzoate
CID 43551871
ethyl 3-(chloromethylsulfonylamino)propanoate
CID 63664767
methyl 4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfamoyl]benzoate
CID 21348248

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(chlorosulfonylamino)propanoate;methyl 4-[(chlorosulfonylamino)methyl]benzoate?
The IUPAC name of ethyl 3-(chlorosulfonylamino)propanoate;methyl 4-[(chlorosulfonylamino)methyl]benzoate (CID 161349596) is ethyl 3-(chlorosulfonylamino)propanoate;methyl 4-[(chlorosulfonylamino)methyl]benzoate.
What is the SMILES notation for ethyl 3-(chlorosulfonylamino)propanoate;methyl 4-[(chlorosulfonylamino)methyl]benzoate?
The canonical SMILES for ethyl 3-(chlorosulfonylamino)propanoate;methyl 4-[(chlorosulfonylamino)methyl]benzoate is CCOC(=O)CCNS(=O)(=O)Cl.COC(=O)c1ccc(CNS(=O)(=O)Cl)cc1.
What is the InChIKey of ethyl 3-(chlorosulfonylamino)propanoate;methyl 4-[(chlorosulfonylamino)methyl]benzoate?
The InChIKey is VNTJKLAGLQYEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO4S.C5H10ClNO4S/c1-15-9(12)8-4-2-7(3-5-8)6-11-16(10,13)14;1-2-11-5(8)3-4-7-12(6,9)10/h2-5,11H,6H2,1H3;7H,2-4H2,1H3.
What are the key properties of ethyl 3-(chlorosulfonylamino)propanoate;methyl 4-[(chlorosulfonylamino)methyl]benzoate?
ethyl 3-(chlorosulfonylamino)propanoate;methyl 4-[(chlorosulfonylamino)methyl]benzoate has a molecular weight of 479.36 g/mol, XLogP of 1.06, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(chlorosulfonylamino)propanoate;methyl 4-[(chlorosulfonylamino)methyl]benzoate is sourced from PubChem (CID 161349596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).