2-[cyclopropyl(propylsulfonyl)amino]ethyl propane-1-sulfonate

C11H23NO5S2 — CID 59547799

IUPAC2-[cyclopropyl(propylsulfonyl)amino]ethyl propane-1-sulfonate
SMILESCCCS(=O)(=O)OCCN(C1CC1)S(=O)(=O)CCC
InChIInChI=1S/C11H23NO5S2/c1-3-9-18(13,14)12(11-5-6-11)7-8-17-19(15,16)10-4-2/h11H,3-10H2,1-2H3
InChIKeyNSYCEUQALFHVSL-UHFFFAOYSA-N
MW313.44 g/mol
LogP0.95
Rot. Bonds10

About 2-[cyclopropyl(propylsulfonyl)amino]ethyl propane-1-sulfonate

2-[cyclopropyl(propylsulfonyl)amino]ethyl propane-1-sulfonate (PubChem CID 59547799) has the molecular formula C11H23NO5S2 and a molecular weight of 313.44 g/mol. Its IUPAC name is 2-[cyclopropyl(propylsulfonyl)amino]ethyl propane-1-sulfonate.

Molecular Properties

Compound Name2-[cyclopropyl(propylsulfonyl)amino]ethyl propane-1-sulfonate
PubChem CID59547799
Molecular FormulaC11H23NO5S2
Molecular Weight313.44 g/mol
Exact Mass313.10
IUPAC Name2-[cyclopropyl(propylsulfonyl)amino]ethyl propane-1-sulfonate
SMILESCCCS(=O)(=O)OCCN(C1CC1)S(=O)(=O)CCC
InChIInChI=1S/C11H23NO5S2/c1-3-9-18(13,14)12(11-5-6-11)7-8-17-19(15,16)10-4-2/h11H,3-10H2,1-2H3
InChIKeyNSYCEUQALFHVSL-UHFFFAOYSA-N
XLogP0.95
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl(propylsulfonyl)amino]ethyl propane-1-sulfonate?
The IUPAC name of 2-[cyclopropyl(propylsulfonyl)amino]ethyl propane-1-sulfonate (CID 59547799) is 2-[cyclopropyl(propylsulfonyl)amino]ethyl propane-1-sulfonate.
What is the SMILES notation for 2-[cyclopropyl(propylsulfonyl)amino]ethyl propane-1-sulfonate?
The canonical SMILES for 2-[cyclopropyl(propylsulfonyl)amino]ethyl propane-1-sulfonate is CCCS(=O)(=O)OCCN(C1CC1)S(=O)(=O)CCC.
What is the InChIKey of 2-[cyclopropyl(propylsulfonyl)amino]ethyl propane-1-sulfonate?
The InChIKey is NSYCEUQALFHVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO5S2/c1-3-9-18(13,14)12(11-5-6-11)7-8-17-19(15,16)10-4-2/h11H,3-10H2,1-2H3.
What are the key properties of 2-[cyclopropyl(propylsulfonyl)amino]ethyl propane-1-sulfonate?
2-[cyclopropyl(propylsulfonyl)amino]ethyl propane-1-sulfonate has a molecular weight of 313.44 g/mol, XLogP of 0.95, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl(propylsulfonyl)amino]ethyl propane-1-sulfonate is sourced from PubChem (CID 59547799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).