2-[[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]amino]benzenesulfonic acid

C17H25NO4S — CID 88964639

IUPAC2-[[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]amino]benzenesulfonic acid
SMILESCC(C)(C)CC1(C(=O)Nc2ccccc2S(=O)(=O)O)CC1(C)C
InChIInChI=1S/C17H25NO4S/c1-15(2,3)10-17(11-16(17,4)5)14(19)18-12-8-6-7-9-13(12)23(20,21)22/h6-9H,10-11H2,1-5H3,(H,18,19)(H,20,21,22)
InChIKeyVPBXPMJUOFMGHH-UHFFFAOYSA-N
MW339.46 g/mol
LogP3.72
Rot. Bonds4

About 2-[[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]amino]benzenesulfonic acid

2-[[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]amino]benzenesulfonic acid (PubChem CID 88964639) has the molecular formula C17H25NO4S and a molecular weight of 339.46 g/mol. Its IUPAC name is 2-[[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name2-[[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]amino]benzenesulfonic acid
PubChem CID88964639
Molecular FormulaC17H25NO4S
Molecular Weight339.46 g/mol
Exact Mass339.15
IUPAC Name2-[[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]amino]benzenesulfonic acid
SMILESCC(C)(C)CC1(C(=O)Nc2ccccc2S(=O)(=O)O)CC1(C)C
InChIInChI=1S/C17H25NO4S/c1-15(2,3)10-17(11-16(17,4)5)14(19)18-12-8-6-7-9-13(12)23(20,21)22/h6-9H,10-11H2,1-5H3,(H,18,19)(H,20,21,22)
InChIKeyVPBXPMJUOFMGHH-UHFFFAOYSA-N
XLogP3.72
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]amino]benzenesulfonic acid?
The IUPAC name of 2-[[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]amino]benzenesulfonic acid (CID 88964639) is 2-[[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]amino]benzenesulfonic acid.
What is the SMILES notation for 2-[[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]amino]benzenesulfonic acid?
The canonical SMILES for 2-[[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]amino]benzenesulfonic acid is CC(C)(C)CC1(C(=O)Nc2ccccc2S(=O)(=O)O)CC1(C)C.
What is the InChIKey of 2-[[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]amino]benzenesulfonic acid?
The InChIKey is VPBXPMJUOFMGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4S/c1-15(2,3)10-17(11-16(17,4)5)14(19)18-12-8-6-7-9-13(12)23(20,21)22/h6-9H,10-11H2,1-5H3,(H,18,19)(H,20,21,22).
What are the key properties of 2-[[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]amino]benzenesulfonic acid?
2-[[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]amino]benzenesulfonic acid has a molecular weight of 339.46 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]amino]benzenesulfonic acid is sourced from PubChem (CID 88964639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).