1-tert-butyl-3-(4-methylphenyl)sulfonylurea

C12H18N2O3S — CID 842481

IUPAC1-tert-butyl-3-(4-methylphenyl)sulfonylurea
SMILESCc1ccc(S(=O)(=O)NC(=O)NC(C)(C)C)cc1
InChIInChI=1S/C12H18N2O3S/c1-9-5-7-10(8-6-9)18(16,17)14-11(15)13-12(2,3)4/h5-8H,1-4H3,(H2,13,14,15)
InChIKeyKGDPVKYFROQKNE-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.78
Rot. Bonds2

About 1-tert-butyl-3-(4-methylphenyl)sulfonylurea

1-tert-butyl-3-(4-methylphenyl)sulfonylurea (PubChem CID 842481) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 1-tert-butyl-3-(4-methylphenyl)sulfonylurea.

Molecular Properties

Compound Name1-tert-butyl-3-(4-methylphenyl)sulfonylurea
PubChem CID842481
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name1-tert-butyl-3-(4-methylphenyl)sulfonylurea
SMILESCc1ccc(S(=O)(=O)NC(=O)NC(C)(C)C)cc1
InChIInChI=1S/C12H18N2O3S/c1-9-5-7-10(8-6-9)18(16,17)14-11(15)13-12(2,3)4/h5-8H,1-4H3,(H2,13,14,15)
InChIKeyKGDPVKYFROQKNE-UHFFFAOYSA-N
XLogP1.78
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(4-methylphenyl)sulfonylurea?
The IUPAC name of 1-tert-butyl-3-(4-methylphenyl)sulfonylurea (CID 842481) is 1-tert-butyl-3-(4-methylphenyl)sulfonylurea.
What is the SMILES notation for 1-tert-butyl-3-(4-methylphenyl)sulfonylurea?
The canonical SMILES for 1-tert-butyl-3-(4-methylphenyl)sulfonylurea is Cc1ccc(S(=O)(=O)NC(=O)NC(C)(C)C)cc1.
What is the InChIKey of 1-tert-butyl-3-(4-methylphenyl)sulfonylurea?
The InChIKey is KGDPVKYFROQKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-9-5-7-10(8-6-9)18(16,17)14-11(15)13-12(2,3)4/h5-8H,1-4H3,(H2,13,14,15).
What are the key properties of 1-tert-butyl-3-(4-methylphenyl)sulfonylurea?
1-tert-butyl-3-(4-methylphenyl)sulfonylurea has a molecular weight of 270.35 g/mol, XLogP of 1.78, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(4-methylphenyl)sulfonylurea is sourced from PubChem (CID 842481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).