3-(butan-2-ylcarbamoyl)-1-cyclohexyl-1-methylsulfonylurea

C13H25N3O4S — CID 3579134

IUPAC3-(butan-2-ylcarbamoyl)-1-cyclohexyl-1-methylsulfonylurea
SMILESCCC(C)NC(=O)NC(=O)N(C1CCCCC1)S(C)(=O)=O
InChIInChI=1S/C13H25N3O4S/c1-4-10(2)14-12(17)15-13(18)16(21(3,19)20)11-8-6-5-7-9-11/h10-11H,4-9H2,1-3H3,(H2,14,15,17,18)
InChIKeyGHRYIJJPELFMIS-UHFFFAOYSA-N
MW319.43 g/mol
LogP1.80
Rot. Bonds4

About 3-(butan-2-ylcarbamoyl)-1-cyclohexyl-1-methylsulfonylurea

3-(butan-2-ylcarbamoyl)-1-cyclohexyl-1-methylsulfonylurea (PubChem CID 3579134) has the molecular formula C13H25N3O4S and a molecular weight of 319.43 g/mol. Its IUPAC name is 3-(butan-2-ylcarbamoyl)-1-cyclohexyl-1-methylsulfonylurea.

Molecular Properties

Compound Name3-(butan-2-ylcarbamoyl)-1-cyclohexyl-1-methylsulfonylurea
PubChem CID3579134
Molecular FormulaC13H25N3O4S
Molecular Weight319.43 g/mol
Exact Mass319.16
IUPAC Name3-(butan-2-ylcarbamoyl)-1-cyclohexyl-1-methylsulfonylurea
SMILESCCC(C)NC(=O)NC(=O)N(C1CCCCC1)S(C)(=O)=O
InChIInChI=1S/C13H25N3O4S/c1-4-10(2)14-12(17)15-13(18)16(21(3,19)20)11-8-6-5-7-9-11/h10-11H,4-9H2,1-3H3,(H2,14,15,17,18)
InChIKeyGHRYIJJPELFMIS-UHFFFAOYSA-N
XLogP1.80
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(butan-2-ylcarbamoyl)-1-cyclohexyl-1-methylsulfonylurea?
The IUPAC name of 3-(butan-2-ylcarbamoyl)-1-cyclohexyl-1-methylsulfonylurea (CID 3579134) is 3-(butan-2-ylcarbamoyl)-1-cyclohexyl-1-methylsulfonylurea.
What is the SMILES notation for 3-(butan-2-ylcarbamoyl)-1-cyclohexyl-1-methylsulfonylurea?
The canonical SMILES for 3-(butan-2-ylcarbamoyl)-1-cyclohexyl-1-methylsulfonylurea is CCC(C)NC(=O)NC(=O)N(C1CCCCC1)S(C)(=O)=O.
What is the InChIKey of 3-(butan-2-ylcarbamoyl)-1-cyclohexyl-1-methylsulfonylurea?
The InChIKey is GHRYIJJPELFMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O4S/c1-4-10(2)14-12(17)15-13(18)16(21(3,19)20)11-8-6-5-7-9-11/h10-11H,4-9H2,1-3H3,(H2,14,15,17,18).
What are the key properties of 3-(butan-2-ylcarbamoyl)-1-cyclohexyl-1-methylsulfonylurea?
3-(butan-2-ylcarbamoyl)-1-cyclohexyl-1-methylsulfonylurea has a molecular weight of 319.43 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butan-2-ylcarbamoyl)-1-cyclohexyl-1-methylsulfonylurea is sourced from PubChem (CID 3579134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).