2-[bis[3-(dimethylamino)propyl]sulfamoyl]propanoic acid

C13H29N3O4S — CID 61457737

IUPAC2-[bis[3-(dimethylamino)propyl]sulfamoyl]propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)N(CCCN(C)C)CCCN(C)C
InChIInChI=1S/C13H29N3O4S/c1-12(13(17)18)21(19,20)16(10-6-8-14(2)3)11-7-9-15(4)5/h12H,6-11H2,1-5H3,(H,17,18)
InChIKeyHAIDXBOEXUJSSA-UHFFFAOYSA-N
MW323.46 g/mol
LogP-0.01
Rot. Bonds11

About 2-[bis[3-(dimethylamino)propyl]sulfamoyl]propanoic acid

2-[bis[3-(dimethylamino)propyl]sulfamoyl]propanoic acid (PubChem CID 61457737) has the molecular formula C13H29N3O4S and a molecular weight of 323.46 g/mol. Its IUPAC name is 2-[bis[3-(dimethylamino)propyl]sulfamoyl]propanoic acid.

Molecular Properties

Compound Name2-[bis[3-(dimethylamino)propyl]sulfamoyl]propanoic acid
PubChem CID61457737
Molecular FormulaC13H29N3O4S
Molecular Weight323.46 g/mol
Exact Mass323.19
IUPAC Name2-[bis[3-(dimethylamino)propyl]sulfamoyl]propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)N(CCCN(C)C)CCCN(C)C
InChIInChI=1S/C13H29N3O4S/c1-12(13(17)18)21(19,20)16(10-6-8-14(2)3)11-7-9-15(4)5/h12H,6-11H2,1-5H3,(H,17,18)
InChIKeyHAIDXBOEXUJSSA-UHFFFAOYSA-N
XLogP-0.01
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[bis[3-(dimethylamino)propyl]sulfamoyl]propanoic acid?
The IUPAC name of 2-[bis[3-(dimethylamino)propyl]sulfamoyl]propanoic acid (CID 61457737) is 2-[bis[3-(dimethylamino)propyl]sulfamoyl]propanoic acid.
What is the SMILES notation for 2-[bis[3-(dimethylamino)propyl]sulfamoyl]propanoic acid?
The canonical SMILES for 2-[bis[3-(dimethylamino)propyl]sulfamoyl]propanoic acid is CC(C(=O)O)S(=O)(=O)N(CCCN(C)C)CCCN(C)C.
What is the InChIKey of 2-[bis[3-(dimethylamino)propyl]sulfamoyl]propanoic acid?
The InChIKey is HAIDXBOEXUJSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3O4S/c1-12(13(17)18)21(19,20)16(10-6-8-14(2)3)11-7-9-15(4)5/h12H,6-11H2,1-5H3,(H,17,18).
What are the key properties of 2-[bis[3-(dimethylamino)propyl]sulfamoyl]propanoic acid?
2-[bis[3-(dimethylamino)propyl]sulfamoyl]propanoic acid has a molecular weight of 323.46 g/mol, XLogP of -0.01, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[3-(dimethylamino)propyl]sulfamoyl]propanoic acid is sourced from PubChem (CID 61457737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).