1-[(2,3,5,6-tetramethylphenyl)sulfonylcarbamoyl]cyclobutane-1-carboxylic acid

C16H21NO5S — CID 167819890

IUPAC1-[(2,3,5,6-tetramethylphenyl)sulfonylcarbamoyl]cyclobutane-1-carboxylic acid
SMILESCc1cc(C)c(C)c(S(=O)(=O)NC(=O)C2(C(=O)O)CCC2)c1C
InChIInChI=1S/C16H21NO5S/c1-9-8-10(2)12(4)13(11(9)3)23(21,22)17-14(18)16(15(19)20)6-5-7-16/h8H,5-7H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyJUORRNAMGISXQP-UHFFFAOYSA-N
MW339.41 g/mol
LogP1.98
Rot. Bonds4

About 1-[(2,3,5,6-tetramethylphenyl)sulfonylcarbamoyl]cyclobutane-1-carboxylic acid

1-[(2,3,5,6-tetramethylphenyl)sulfonylcarbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 167819890) has the molecular formula C16H21NO5S and a molecular weight of 339.41 g/mol. Its IUPAC name is 1-[(2,3,5,6-tetramethylphenyl)sulfonylcarbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2,3,5,6-tetramethylphenyl)sulfonylcarbamoyl]cyclobutane-1-carboxylic acid
PubChem CID167819890
Molecular FormulaC16H21NO5S
Molecular Weight339.41 g/mol
Exact Mass339.11
IUPAC Name1-[(2,3,5,6-tetramethylphenyl)sulfonylcarbamoyl]cyclobutane-1-carboxylic acid
SMILESCc1cc(C)c(C)c(S(=O)(=O)NC(=O)C2(C(=O)O)CCC2)c1C
InChIInChI=1S/C16H21NO5S/c1-9-8-10(2)12(4)13(11(9)3)23(21,22)17-14(18)16(15(19)20)6-5-7-16/h8H,5-7H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyJUORRNAMGISXQP-UHFFFAOYSA-N
XLogP1.98
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,3,5,6-tetramethylphenyl)sulfonylcarbamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[(2,3,5,6-tetramethylphenyl)sulfonylcarbamoyl]cyclobutane-1-carboxylic acid (CID 167819890) is 1-[(2,3,5,6-tetramethylphenyl)sulfonylcarbamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[(2,3,5,6-tetramethylphenyl)sulfonylcarbamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[(2,3,5,6-tetramethylphenyl)sulfonylcarbamoyl]cyclobutane-1-carboxylic acid is Cc1cc(C)c(C)c(S(=O)(=O)NC(=O)C2(C(=O)O)CCC2)c1C.
What is the InChIKey of 1-[(2,3,5,6-tetramethylphenyl)sulfonylcarbamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is JUORRNAMGISXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5S/c1-9-8-10(2)12(4)13(11(9)3)23(21,22)17-14(18)16(15(19)20)6-5-7-16/h8H,5-7H2,1-4H3,(H,17,18)(H,19,20).
What are the key properties of 1-[(2,3,5,6-tetramethylphenyl)sulfonylcarbamoyl]cyclobutane-1-carboxylic acid?
1-[(2,3,5,6-tetramethylphenyl)sulfonylcarbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 339.41 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3,5,6-tetramethylphenyl)sulfonylcarbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 167819890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).