1-cyclohexyl-3-(1,2-dichloroethylsulfonyl)urea

C9H16Cl2N2O3S — CID 12772367

IUPAC1-cyclohexyl-3-(1,2-dichloroethylsulfonyl)urea
SMILESO=C(NC1CCCCC1)NS(=O)(=O)C(Cl)CCl
InChIInChI=1S/C9H16Cl2N2O3S/c10-6-8(11)17(15,16)13-9(14)12-7-4-2-1-3-5-7/h7-8H,1-6H2,(H2,12,13,14)
InChIKeyLCWDHTYYVQLUPO-UHFFFAOYSA-N
MW303.21 g/mol
LogP1.75
Rot. Bonds4

About 1-cyclohexyl-3-(1,2-dichloroethylsulfonyl)urea

1-cyclohexyl-3-(1,2-dichloroethylsulfonyl)urea (PubChem CID 12772367) has the molecular formula C9H16Cl2N2O3S and a molecular weight of 303.21 g/mol. Its IUPAC name is 1-cyclohexyl-3-(1,2-dichloroethylsulfonyl)urea.

Molecular Properties

Compound Name1-cyclohexyl-3-(1,2-dichloroethylsulfonyl)urea
PubChem CID12772367
Molecular FormulaC9H16Cl2N2O3S
Molecular Weight303.21 g/mol
Exact Mass302.03
IUPAC Name1-cyclohexyl-3-(1,2-dichloroethylsulfonyl)urea
SMILESO=C(NC1CCCCC1)NS(=O)(=O)C(Cl)CCl
InChIInChI=1S/C9H16Cl2N2O3S/c10-6-8(11)17(15,16)13-9(14)12-7-4-2-1-3-5-7/h7-8H,1-6H2,(H2,12,13,14)
InChIKeyLCWDHTYYVQLUPO-UHFFFAOYSA-N
XLogP1.75
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.21
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-(1,2-dichloroethylsulfonyl)urea?
The IUPAC name of 1-cyclohexyl-3-(1,2-dichloroethylsulfonyl)urea (CID 12772367) is 1-cyclohexyl-3-(1,2-dichloroethylsulfonyl)urea.
What is the SMILES notation for 1-cyclohexyl-3-(1,2-dichloroethylsulfonyl)urea?
The canonical SMILES for 1-cyclohexyl-3-(1,2-dichloroethylsulfonyl)urea is O=C(NC1CCCCC1)NS(=O)(=O)C(Cl)CCl.
What is the InChIKey of 1-cyclohexyl-3-(1,2-dichloroethylsulfonyl)urea?
The InChIKey is LCWDHTYYVQLUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16Cl2N2O3S/c10-6-8(11)17(15,16)13-9(14)12-7-4-2-1-3-5-7/h7-8H,1-6H2,(H2,12,13,14).
What are the key properties of 1-cyclohexyl-3-(1,2-dichloroethylsulfonyl)urea?
1-cyclohexyl-3-(1,2-dichloroethylsulfonyl)urea has a molecular weight of 303.21 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(1,2-dichloroethylsulfonyl)urea is sourced from PubChem (CID 12772367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).