4-[[(4-propan-2-yloxybenzoyl)amino]sulfamoyl]benzoic acid

C17H18N2O6S — CID 45477229

IUPAC4-[[(4-propan-2-yloxybenzoyl)amino]sulfamoyl]benzoic acid
SMILESCC(C)Oc1ccc(C(=O)NNS(=O)(=O)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C17H18N2O6S/c1-11(2)25-14-7-3-12(4-8-14)16(20)18-19-26(23,24)15-9-5-13(6-10-15)17(21)22/h3-11,19H,1-2H3,(H,18,20)(H,21,22)
InChIKeyKHGQGMZJTRMCGX-UHFFFAOYSA-N
MW378.41 g/mol
LogP1.80
Rot. Bonds7

About 4-[[(4-propan-2-yloxybenzoyl)amino]sulfamoyl]benzoic acid

4-[[(4-propan-2-yloxybenzoyl)amino]sulfamoyl]benzoic acid (PubChem CID 45477229) has the molecular formula C17H18N2O6S and a molecular weight of 378.41 g/mol. Its IUPAC name is 4-[[(4-propan-2-yloxybenzoyl)amino]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[(4-propan-2-yloxybenzoyl)amino]sulfamoyl]benzoic acid
PubChem CID45477229
Molecular FormulaC17H18N2O6S
Molecular Weight378.41 g/mol
Exact Mass378.09
IUPAC Name4-[[(4-propan-2-yloxybenzoyl)amino]sulfamoyl]benzoic acid
SMILESCC(C)Oc1ccc(C(=O)NNS(=O)(=O)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C17H18N2O6S/c1-11(2)25-14-7-3-12(4-8-14)16(20)18-19-26(23,24)15-9-5-13(6-10-15)17(21)22/h3-11,19H,1-2H3,(H,18,20)(H,21,22)
InChIKeyKHGQGMZJTRMCGX-UHFFFAOYSA-N
XLogP1.80
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-propan-2-yloxybenzohydrazide
CID 8617486
4-[[[4-(trifluoromethyl)benzoyl]amino]sulfamoyl]benzoic acid
CID 155949885
N'-(benzenesulfonyl)-4-methoxybenzohydrazide
CID 795528
4-ethoxy-N'-(4-propan-2-ylphenyl)sulfonylbenzohydrazide
CID 8617267
4-propan-2-yloxy-N'-(1,3,5-trimethylpyrazol-4-yl)sulfonylbenzohydrazide
CID 8823114
N'-(4-acetylphenyl)sulfonyl-4-ethoxybenzohydrazide
CID 8617244
(2R)-2-[(4-propan-2-yloxyphenyl)sulfonylamino]propanoic acid
CID 42254919
N'-(4-fluorobenzoyl)-4-propan-2-yloxybenzohydrazide
CID 40606275
N-[4-[[(4-methoxybenzoyl)amino]sulfamoyl]phenyl]acetamide
CID 3390773
4-(tert-butylsulfamoyl)-N-[(4-propan-2-yloxyphenyl)methyl]benzamide
CID 55588840
4-tert-butyl-N'-(4-methylphenyl)sulfonylbenzohydrazide
CID 923515
N-[(2R)-butan-2-yl]-4-[[(4-ethoxybenzoyl)amino]carbamoyl]benzenesulfonamide
CID 9492699

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-propan-2-yloxybenzoyl)amino]sulfamoyl]benzoic acid?
The IUPAC name of 4-[[(4-propan-2-yloxybenzoyl)amino]sulfamoyl]benzoic acid (CID 45477229) is 4-[[(4-propan-2-yloxybenzoyl)amino]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[[(4-propan-2-yloxybenzoyl)amino]sulfamoyl]benzoic acid?
The canonical SMILES for 4-[[(4-propan-2-yloxybenzoyl)amino]sulfamoyl]benzoic acid is CC(C)Oc1ccc(C(=O)NNS(=O)(=O)c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[(4-propan-2-yloxybenzoyl)amino]sulfamoyl]benzoic acid?
The InChIKey is KHGQGMZJTRMCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6S/c1-11(2)25-14-7-3-12(4-8-14)16(20)18-19-26(23,24)15-9-5-13(6-10-15)17(21)22/h3-11,19H,1-2H3,(H,18,20)(H,21,22).
What are the key properties of 4-[[(4-propan-2-yloxybenzoyl)amino]sulfamoyl]benzoic acid?
4-[[(4-propan-2-yloxybenzoyl)amino]sulfamoyl]benzoic acid has a molecular weight of 378.41 g/mol, XLogP of 1.80, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-propan-2-yloxybenzoyl)amino]sulfamoyl]benzoic acid is sourced from PubChem (CID 45477229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).