3-methoxy-4-[[2,4,6-tri(propan-2-yl)benzoyl]amino]benzenesulfonic acid

C23H31NO5S — CID 139945373

IUPAC3-methoxy-4-[[2,4,6-tri(propan-2-yl)benzoyl]amino]benzenesulfonic acid
SMILESCOc1cc(S(=O)(=O)O)ccc1NC(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C23H31NO5S/c1-13(2)16-10-18(14(3)4)22(19(11-16)15(5)6)23(25)24-20-9-8-17(30(26,27)28)12-21(20)29-7/h8-15H,1-7H3,(H,24,25)(H,26,27,28)
InChIKeyVZXKRXMCCDWLJV-UHFFFAOYSA-N
MW433.57 g/mol
LogP5.56
Rot. Bonds7

About 3-methoxy-4-[[2,4,6-tri(propan-2-yl)benzoyl]amino]benzenesulfonic acid

3-methoxy-4-[[2,4,6-tri(propan-2-yl)benzoyl]amino]benzenesulfonic acid (PubChem CID 139945373) has the molecular formula C23H31NO5S and a molecular weight of 433.57 g/mol. Its IUPAC name is 3-methoxy-4-[[2,4,6-tri(propan-2-yl)benzoyl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name3-methoxy-4-[[2,4,6-tri(propan-2-yl)benzoyl]amino]benzenesulfonic acid
PubChem CID139945373
Molecular FormulaC23H31NO5S
Molecular Weight433.57 g/mol
Exact Mass433.19
IUPAC Name3-methoxy-4-[[2,4,6-tri(propan-2-yl)benzoyl]amino]benzenesulfonic acid
SMILESCOc1cc(S(=O)(=O)O)ccc1NC(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C23H31NO5S/c1-13(2)16-10-18(14(3)4)22(19(11-16)15(5)6)23(25)24-20-9-8-17(30(26,27)28)12-21(20)29-7/h8-15H,1-7H3,(H,24,25)(H,26,27,28)
InChIKeyVZXKRXMCCDWLJV-UHFFFAOYSA-N
XLogP5.56
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.57
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-methoxy-4-[[2,4,6-tri(propan-2-yl)benzoyl]amino]benzenesulfonic acid with MolForge

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Related Compounds

3-chloro-4-[(2,6-dimethoxybenzoyl)amino]benzenesulfonic acid
CID 139945414
4-[(2-methoxybenzoyl)amino]-3-methylbenzenesulfonic acid
CID 139945309
2-[[2,4-di(propan-2-yl)benzoyl]amino]-4,5-dimethoxybenzoic acid
CID 4797555
3-[(4-chlorobenzoyl)amino]-4-methoxybenzenesulfonic acid
CID 139946873
3-[[4-[(4-aminobenzoyl)amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid
CID 143586570
N-(2,4-dimethoxyphenyl)-2-[(4-propan-2-ylphenyl)sulfonylamino]acetamide
CID 112999258
calcium;3,4-dimethoxybenzenesulfonic acid;hydride
CID 174743928
N-(2-methoxy-4-propan-2-ylphenyl)propanamide
CID 110777573
4-acetyl-N-(2-methoxy-4-propan-2-ylphenyl)benzenesulfonamide
CID 110777599
N-[4-[1-(4-fluorophenyl)ethylsulfamoyl]-2-methoxyphenyl]acetamide
CID 4877871
4-[[4-[[4-[(4-hydroxy-3-methylphenyl)diazenyl]benzoyl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid
CID 143586527
2-[(4-acetamido-3-methoxyphenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 9189598

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[2,4,6-tri(propan-2-yl)benzoyl]amino]benzenesulfonic acid?
The IUPAC name of 3-methoxy-4-[[2,4,6-tri(propan-2-yl)benzoyl]amino]benzenesulfonic acid (CID 139945373) is 3-methoxy-4-[[2,4,6-tri(propan-2-yl)benzoyl]amino]benzenesulfonic acid.
What is the SMILES notation for 3-methoxy-4-[[2,4,6-tri(propan-2-yl)benzoyl]amino]benzenesulfonic acid?
The canonical SMILES for 3-methoxy-4-[[2,4,6-tri(propan-2-yl)benzoyl]amino]benzenesulfonic acid is COc1cc(S(=O)(=O)O)ccc1NC(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C.
What is the InChIKey of 3-methoxy-4-[[2,4,6-tri(propan-2-yl)benzoyl]amino]benzenesulfonic acid?
The InChIKey is VZXKRXMCCDWLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO5S/c1-13(2)16-10-18(14(3)4)22(19(11-16)15(5)6)23(25)24-20-9-8-17(30(26,27)28)12-21(20)29-7/h8-15H,1-7H3,(H,24,25)(H,26,27,28).
What are the key properties of 3-methoxy-4-[[2,4,6-tri(propan-2-yl)benzoyl]amino]benzenesulfonic acid?
3-methoxy-4-[[2,4,6-tri(propan-2-yl)benzoyl]amino]benzenesulfonic acid has a molecular weight of 433.57 g/mol, XLogP of 5.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[[2,4,6-tri(propan-2-yl)benzoyl]amino]benzenesulfonic acid is sourced from PubChem (CID 139945373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).