3-(tert-butylcarbamoyl)-1-methyl-1-(4-methylphenyl)sulfonylurea

C14H21N3O4S — CID 3971580

IUPAC3-(tert-butylcarbamoyl)-1-methyl-1-(4-methylphenyl)sulfonylurea
SMILESCc1ccc(S(=O)(=O)N(C)C(=O)NC(=O)NC(C)(C)C)cc1
InChIInChI=1S/C14H21N3O4S/c1-10-6-8-11(9-7-10)22(20,21)17(5)13(19)15-12(18)16-14(2,3)4/h6-9H,1-5H3,(H2,15,16,18,19)
InChIKeyRLAAUQKUDFVQSM-UHFFFAOYSA-N
MW327.41 g/mol
LogP1.83
Rot. Bonds2

About 3-(tert-butylcarbamoyl)-1-methyl-1-(4-methylphenyl)sulfonylurea

3-(tert-butylcarbamoyl)-1-methyl-1-(4-methylphenyl)sulfonylurea (PubChem CID 3971580) has the molecular formula C14H21N3O4S and a molecular weight of 327.41 g/mol. Its IUPAC name is 3-(tert-butylcarbamoyl)-1-methyl-1-(4-methylphenyl)sulfonylurea.

Molecular Properties

Compound Name3-(tert-butylcarbamoyl)-1-methyl-1-(4-methylphenyl)sulfonylurea
PubChem CID3971580
Molecular FormulaC14H21N3O4S
Molecular Weight327.41 g/mol
Exact Mass327.13
IUPAC Name3-(tert-butylcarbamoyl)-1-methyl-1-(4-methylphenyl)sulfonylurea
SMILESCc1ccc(S(=O)(=O)N(C)C(=O)NC(=O)NC(C)(C)C)cc1
InChIInChI=1S/C14H21N3O4S/c1-10-6-8-11(9-7-10)22(20,21)17(5)13(19)15-12(18)16-14(2,3)4/h6-9H,1-5H3,(H2,15,16,18,19)
InChIKeyRLAAUQKUDFVQSM-UHFFFAOYSA-N
XLogP1.83
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylcarbamoyl)-1-methyl-1-(4-methylphenyl)sulfonylurea?
The IUPAC name of 3-(tert-butylcarbamoyl)-1-methyl-1-(4-methylphenyl)sulfonylurea (CID 3971580) is 3-(tert-butylcarbamoyl)-1-methyl-1-(4-methylphenyl)sulfonylurea.
What is the SMILES notation for 3-(tert-butylcarbamoyl)-1-methyl-1-(4-methylphenyl)sulfonylurea?
The canonical SMILES for 3-(tert-butylcarbamoyl)-1-methyl-1-(4-methylphenyl)sulfonylurea is Cc1ccc(S(=O)(=O)N(C)C(=O)NC(=O)NC(C)(C)C)cc1.
What is the InChIKey of 3-(tert-butylcarbamoyl)-1-methyl-1-(4-methylphenyl)sulfonylurea?
The InChIKey is RLAAUQKUDFVQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4S/c1-10-6-8-11(9-7-10)22(20,21)17(5)13(19)15-12(18)16-14(2,3)4/h6-9H,1-5H3,(H2,15,16,18,19).
What are the key properties of 3-(tert-butylcarbamoyl)-1-methyl-1-(4-methylphenyl)sulfonylurea?
3-(tert-butylcarbamoyl)-1-methyl-1-(4-methylphenyl)sulfonylurea has a molecular weight of 327.41 g/mol, XLogP of 1.83, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylcarbamoyl)-1-methyl-1-(4-methylphenyl)sulfonylurea is sourced from PubChem (CID 3971580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).