[2-(2,6-dichlorophenyl)acetyl]-[2,6-di(propan-2-yl)phenyl]sulfamic acid

C20H23Cl2NO4S — CID 159260114

IUPAC[2-(2,6-dichlorophenyl)acetyl]-[2,6-di(propan-2-yl)phenyl]sulfamic acid
SMILESCC(C)c1cccc(C(C)C)c1N(C(=O)Cc1c(Cl)cccc1Cl)S(=O)(=O)O
InChIInChI=1S/C20H23Cl2NO4S/c1-12(2)14-7-5-8-15(13(3)4)20(14)23(28(25,26)27)19(24)11-16-17(21)9-6-10-18(16)22/h5-10,12-13H,11H2,1-4H3,(H,25,26,27)
InChIKeyKWJYXWHMFIUUNL-UHFFFAOYSA-N
MW444.38 g/mol
LogP5.62
Rot. Bonds6

About [2-(2,6-dichlorophenyl)acetyl]-[2,6-di(propan-2-yl)phenyl]sulfamic acid

[2-(2,6-dichlorophenyl)acetyl]-[2,6-di(propan-2-yl)phenyl]sulfamic acid (PubChem CID 159260114) has the molecular formula C20H23Cl2NO4S and a molecular weight of 444.38 g/mol. Its IUPAC name is [2-(2,6-dichlorophenyl)acetyl]-[2,6-di(propan-2-yl)phenyl]sulfamic acid.

Molecular Properties

Compound Name[2-(2,6-dichlorophenyl)acetyl]-[2,6-di(propan-2-yl)phenyl]sulfamic acid
PubChem CID159260114
Molecular FormulaC20H23Cl2NO4S
Molecular Weight444.38 g/mol
Exact Mass443.07
IUPAC Name[2-(2,6-dichlorophenyl)acetyl]-[2,6-di(propan-2-yl)phenyl]sulfamic acid
SMILESCC(C)c1cccc(C(C)C)c1N(C(=O)Cc1c(Cl)cccc1Cl)S(=O)(=O)O
InChIInChI=1S/C20H23Cl2NO4S/c1-12(2)14-7-5-8-15(13(3)4)20(14)23(28(25,26)27)19(24)11-16-17(21)9-6-10-18(16)22/h5-10,12-13H,11H2,1-4H3,(H,25,26,27)
InChIKeyKWJYXWHMFIUUNL-UHFFFAOYSA-N
XLogP5.62
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.38
LogP ≤ 55.62
H-Bond Donors ≤ 51
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-(2,6-dichlorophenyl)acetyl]-[2,6-di(propan-2-yl)phenyl]sulfamic acid?
The IUPAC name of [2-(2,6-dichlorophenyl)acetyl]-[2,6-di(propan-2-yl)phenyl]sulfamic acid (CID 159260114) is [2-(2,6-dichlorophenyl)acetyl]-[2,6-di(propan-2-yl)phenyl]sulfamic acid.
What is the SMILES notation for [2-(2,6-dichlorophenyl)acetyl]-[2,6-di(propan-2-yl)phenyl]sulfamic acid?
The canonical SMILES for [2-(2,6-dichlorophenyl)acetyl]-[2,6-di(propan-2-yl)phenyl]sulfamic acid is CC(C)c1cccc(C(C)C)c1N(C(=O)Cc1c(Cl)cccc1Cl)S(=O)(=O)O.
What is the InChIKey of [2-(2,6-dichlorophenyl)acetyl]-[2,6-di(propan-2-yl)phenyl]sulfamic acid?
The InChIKey is KWJYXWHMFIUUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2NO4S/c1-12(2)14-7-5-8-15(13(3)4)20(14)23(28(25,26)27)19(24)11-16-17(21)9-6-10-18(16)22/h5-10,12-13H,11H2,1-4H3,(H,25,26,27).
What are the key properties of [2-(2,6-dichlorophenyl)acetyl]-[2,6-di(propan-2-yl)phenyl]sulfamic acid?
[2-(2,6-dichlorophenyl)acetyl]-[2,6-di(propan-2-yl)phenyl]sulfamic acid has a molecular weight of 444.38 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dichlorophenyl)acetyl]-[2,6-di(propan-2-yl)phenyl]sulfamic acid is sourced from PubChem (CID 159260114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).