1-butyl-3-[(2-methylphenyl)carbamoyl]-1-methylsulfonylurea

C14H21N3O4S — CID 3239007

IUPAC1-butyl-3-[(2-methylphenyl)carbamoyl]-1-methylsulfonylurea
SMILESCCCCN(C(=O)NC(=O)Nc1ccccc1C)S(C)(=O)=O
InChIInChI=1S/C14H21N3O4S/c1-4-5-10-17(22(3,20)21)14(19)16-13(18)15-12-9-7-6-8-11(12)2/h6-9H,4-5,10H2,1-3H3,(H2,15,16,18,19)
InChIKeyILCQMIMJUWFIJR-UHFFFAOYSA-N
MW327.41 g/mol
LogP2.30
Rot. Bonds5

About 1-butyl-3-[(2-methylphenyl)carbamoyl]-1-methylsulfonylurea

1-butyl-3-[(2-methylphenyl)carbamoyl]-1-methylsulfonylurea (PubChem CID 3239007) has the molecular formula C14H21N3O4S and a molecular weight of 327.41 g/mol. Its IUPAC name is 1-butyl-3-[(2-methylphenyl)carbamoyl]-1-methylsulfonylurea.

Molecular Properties

Compound Name1-butyl-3-[(2-methylphenyl)carbamoyl]-1-methylsulfonylurea
PubChem CID3239007
Molecular FormulaC14H21N3O4S
Molecular Weight327.41 g/mol
Exact Mass327.13
IUPAC Name1-butyl-3-[(2-methylphenyl)carbamoyl]-1-methylsulfonylurea
SMILESCCCCN(C(=O)NC(=O)Nc1ccccc1C)S(C)(=O)=O
InChIInChI=1S/C14H21N3O4S/c1-4-5-10-17(22(3,20)21)14(19)16-13(18)15-12-9-7-6-8-11(12)2/h6-9H,4-5,10H2,1-3H3,(H2,15,16,18,19)
InChIKeyILCQMIMJUWFIJR-UHFFFAOYSA-N
XLogP2.30
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(2-methylphenyl)carbamoyl]-1-methylsulfonylurea?
The IUPAC name of 1-butyl-3-[(2-methylphenyl)carbamoyl]-1-methylsulfonylurea (CID 3239007) is 1-butyl-3-[(2-methylphenyl)carbamoyl]-1-methylsulfonylurea.
What is the SMILES notation for 1-butyl-3-[(2-methylphenyl)carbamoyl]-1-methylsulfonylurea?
The canonical SMILES for 1-butyl-3-[(2-methylphenyl)carbamoyl]-1-methylsulfonylurea is CCCCN(C(=O)NC(=O)Nc1ccccc1C)S(C)(=O)=O.
What is the InChIKey of 1-butyl-3-[(2-methylphenyl)carbamoyl]-1-methylsulfonylurea?
The InChIKey is ILCQMIMJUWFIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4S/c1-4-5-10-17(22(3,20)21)14(19)16-13(18)15-12-9-7-6-8-11(12)2/h6-9H,4-5,10H2,1-3H3,(H2,15,16,18,19).
What are the key properties of 1-butyl-3-[(2-methylphenyl)carbamoyl]-1-methylsulfonylurea?
1-butyl-3-[(2-methylphenyl)carbamoyl]-1-methylsulfonylurea has a molecular weight of 327.41 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(2-methylphenyl)carbamoyl]-1-methylsulfonylurea is sourced from PubChem (CID 3239007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).