1,1-bis(pentylsulfonyl)urea

C11H24N2O5S2 — CID 87375491

IUPAC1,1-bis(pentylsulfonyl)urea
SMILESCCCCCS(=O)(=O)N(C(N)=O)S(=O)(=O)CCCCC
InChIInChI=1S/C11H24N2O5S2/c1-3-5-7-9-19(15,16)13(11(12)14)20(17,18)10-8-6-4-2/h3-10H2,1-2H3,(H2,12,14)
InChIKeyQVJOSRBLQDPUOH-UHFFFAOYSA-N
MW328.46 g/mol
LogP1.41
Rot. Bonds10

About 1,1-bis(pentylsulfonyl)urea

1,1-bis(pentylsulfonyl)urea (PubChem CID 87375491) has the molecular formula C11H24N2O5S2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 1,1-bis(pentylsulfonyl)urea.

Molecular Properties

Compound Name1,1-bis(pentylsulfonyl)urea
PubChem CID87375491
Molecular FormulaC11H24N2O5S2
Molecular Weight328.46 g/mol
Exact Mass328.11
IUPAC Name1,1-bis(pentylsulfonyl)urea
SMILESCCCCCS(=O)(=O)N(C(N)=O)S(=O)(=O)CCCCC
InChIInChI=1S/C11H24N2O5S2/c1-3-5-7-9-19(15,16)13(11(12)14)20(17,18)10-8-6-4-2/h3-10H2,1-2H3,(H2,12,14)
InChIKeyQVJOSRBLQDPUOH-UHFFFAOYSA-N
XLogP1.41
TPSA114.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 51.41
H-Bond Donors ≤ 51
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 1,1-bis(pentylsulfonyl)urea?
The IUPAC name of 1,1-bis(pentylsulfonyl)urea (CID 87375491) is 1,1-bis(pentylsulfonyl)urea.
What is the SMILES notation for 1,1-bis(pentylsulfonyl)urea?
The canonical SMILES for 1,1-bis(pentylsulfonyl)urea is CCCCCS(=O)(=O)N(C(N)=O)S(=O)(=O)CCCCC.
What is the InChIKey of 1,1-bis(pentylsulfonyl)urea?
The InChIKey is QVJOSRBLQDPUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2O5S2/c1-3-5-7-9-19(15,16)13(11(12)14)20(17,18)10-8-6-4-2/h3-10H2,1-2H3,(H2,12,14).
What are the key properties of 1,1-bis(pentylsulfonyl)urea?
1,1-bis(pentylsulfonyl)urea has a molecular weight of 328.46 g/mol, XLogP of 1.41, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(pentylsulfonyl)urea is sourced from PubChem (CID 87375491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).