1-butyl-3-(1-pyrrolidin-1-ylsulfonylethylsulfonyl)urea

C11H23N3O5S2 — CID 15029432

IUPAC1-butyl-3-(1-pyrrolidin-1-ylsulfonylethylsulfonyl)urea
SMILESCCCCNC(=O)NS(=O)(=O)C(C)S(=O)(=O)N1CCCC1
InChIInChI=1S/C11H23N3O5S2/c1-3-4-7-12-11(15)13-20(16,17)10(2)21(18,19)14-8-5-6-9-14/h10H,3-9H2,1-2H3,(H2,12,13,15)
InChIKeyCJJFRQZWWVPARO-UHFFFAOYSA-N
MW341.46 g/mol
LogP0.19
Rot. Bonds7

About 1-butyl-3-(1-pyrrolidin-1-ylsulfonylethylsulfonyl)urea

1-butyl-3-(1-pyrrolidin-1-ylsulfonylethylsulfonyl)urea (PubChem CID 15029432) has the molecular formula C11H23N3O5S2 and a molecular weight of 341.46 g/mol. Its IUPAC name is 1-butyl-3-(1-pyrrolidin-1-ylsulfonylethylsulfonyl)urea.

Molecular Properties

Compound Name1-butyl-3-(1-pyrrolidin-1-ylsulfonylethylsulfonyl)urea
PubChem CID15029432
Molecular FormulaC11H23N3O5S2
Molecular Weight341.46 g/mol
Exact Mass341.11
IUPAC Name1-butyl-3-(1-pyrrolidin-1-ylsulfonylethylsulfonyl)urea
SMILESCCCCNC(=O)NS(=O)(=O)C(C)S(=O)(=O)N1CCCC1
InChIInChI=1S/C11H23N3O5S2/c1-3-4-7-12-11(15)13-20(16,17)10(2)21(18,19)14-8-5-6-9-14/h10H,3-9H2,1-2H3,(H2,12,13,15)
InChIKeyCJJFRQZWWVPARO-UHFFFAOYSA-N
XLogP0.19
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(1-pyrrolidin-1-ylsulfonylethylsulfonyl)urea?
The IUPAC name of 1-butyl-3-(1-pyrrolidin-1-ylsulfonylethylsulfonyl)urea (CID 15029432) is 1-butyl-3-(1-pyrrolidin-1-ylsulfonylethylsulfonyl)urea.
What is the SMILES notation for 1-butyl-3-(1-pyrrolidin-1-ylsulfonylethylsulfonyl)urea?
The canonical SMILES for 1-butyl-3-(1-pyrrolidin-1-ylsulfonylethylsulfonyl)urea is CCCCNC(=O)NS(=O)(=O)C(C)S(=O)(=O)N1CCCC1.
What is the InChIKey of 1-butyl-3-(1-pyrrolidin-1-ylsulfonylethylsulfonyl)urea?
The InChIKey is CJJFRQZWWVPARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O5S2/c1-3-4-7-12-11(15)13-20(16,17)10(2)21(18,19)14-8-5-6-9-14/h10H,3-9H2,1-2H3,(H2,12,13,15).
What are the key properties of 1-butyl-3-(1-pyrrolidin-1-ylsulfonylethylsulfonyl)urea?
1-butyl-3-(1-pyrrolidin-1-ylsulfonylethylsulfonyl)urea has a molecular weight of 341.46 g/mol, XLogP of 0.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(1-pyrrolidin-1-ylsulfonylethylsulfonyl)urea is sourced from PubChem (CID 15029432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).