2,5-di(propan-2-yl)-4-sulfamoylbenzoic acid

C13H19NO4S — CID 21491989

IUPAC2,5-di(propan-2-yl)-4-sulfamoylbenzoic acid
SMILESCC(C)c1cc(S(N)(=O)=O)c(C(C)C)cc1C(=O)O
InChIInChI=1S/C13H19NO4S/c1-7(2)9-6-12(19(14,17)18)10(8(3)4)5-11(9)13(15)16/h5-8H,1-4H3,(H,15,16)(H2,14,17,18)
InChIKeyWMXHKWIZXZCSTN-UHFFFAOYSA-N
MW285.37 g/mol
LogP2.28
Rot. Bonds4

About 2,5-di(propan-2-yl)-4-sulfamoylbenzoic acid

2,5-di(propan-2-yl)-4-sulfamoylbenzoic acid (PubChem CID 21491989) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is 2,5-di(propan-2-yl)-4-sulfamoylbenzoic acid.

Molecular Properties

Compound Name2,5-di(propan-2-yl)-4-sulfamoylbenzoic acid
PubChem CID21491989
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Name2,5-di(propan-2-yl)-4-sulfamoylbenzoic acid
SMILESCC(C)c1cc(S(N)(=O)=O)c(C(C)C)cc1C(=O)O
InChIInChI=1S/C13H19NO4S/c1-7(2)9-6-12(19(14,17)18)10(8(3)4)5-11(9)13(15)16/h5-8H,1-4H3,(H,15,16)(H2,14,17,18)
InChIKeyWMXHKWIZXZCSTN-UHFFFAOYSA-N
XLogP2.28
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,5-di(propan-2-yl)-4-sulfamoylbenzoic acid?
The IUPAC name of 2,5-di(propan-2-yl)-4-sulfamoylbenzoic acid (CID 21491989) is 2,5-di(propan-2-yl)-4-sulfamoylbenzoic acid.
What is the SMILES notation for 2,5-di(propan-2-yl)-4-sulfamoylbenzoic acid?
The canonical SMILES for 2,5-di(propan-2-yl)-4-sulfamoylbenzoic acid is CC(C)c1cc(S(N)(=O)=O)c(C(C)C)cc1C(=O)O.
What is the InChIKey of 2,5-di(propan-2-yl)-4-sulfamoylbenzoic acid?
The InChIKey is WMXHKWIZXZCSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-7(2)9-6-12(19(14,17)18)10(8(3)4)5-11(9)13(15)16/h5-8H,1-4H3,(H,15,16)(H2,14,17,18).
What are the key properties of 2,5-di(propan-2-yl)-4-sulfamoylbenzoic acid?
2,5-di(propan-2-yl)-4-sulfamoylbenzoic acid has a molecular weight of 285.37 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-di(propan-2-yl)-4-sulfamoylbenzoic acid is sourced from PubChem (CID 21491989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).