3-[[4-(2,2,5,5-tetramethylhexan-3-yl)benzoyl]amino]benzenesulfonic acid

C23H31NO4S — CID 143456747

IUPAC3-[[4-(2,2,5,5-tetramethylhexan-3-yl)benzoyl]amino]benzenesulfonic acid
SMILESCC(C)(C)CC(c1ccc(C(=O)Nc2cccc(S(=O)(=O)O)c2)cc1)C(C)(C)C
InChIInChI=1S/C23H31NO4S/c1-22(2,3)15-20(23(4,5)6)16-10-12-17(13-11-16)21(25)24-18-8-7-9-19(14-18)29(26,27)28/h7-14,20H,15H2,1-6H3,(H,24,25)(H,26,27,28)
InChIKeyHTGWMHQJPKDEOP-UHFFFAOYSA-N
MW417.57 g/mol
LogP5.75
Rot. Bonds5

About 3-[[4-(2,2,5,5-tetramethylhexan-3-yl)benzoyl]amino]benzenesulfonic acid

3-[[4-(2,2,5,5-tetramethylhexan-3-yl)benzoyl]amino]benzenesulfonic acid (PubChem CID 143456747) has the molecular formula C23H31NO4S and a molecular weight of 417.57 g/mol. Its IUPAC name is 3-[[4-(2,2,5,5-tetramethylhexan-3-yl)benzoyl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name3-[[4-(2,2,5,5-tetramethylhexan-3-yl)benzoyl]amino]benzenesulfonic acid
PubChem CID143456747
Molecular FormulaC23H31NO4S
Molecular Weight417.57 g/mol
Exact Mass417.20
IUPAC Name3-[[4-(2,2,5,5-tetramethylhexan-3-yl)benzoyl]amino]benzenesulfonic acid
SMILESCC(C)(C)CC(c1ccc(C(=O)Nc2cccc(S(=O)(=O)O)c2)cc1)C(C)(C)C
InChIInChI=1S/C23H31NO4S/c1-22(2,3)15-20(23(4,5)6)16-10-12-17(13-11-16)21(25)24-18-8-7-9-19(14-18)29(26,27)28/h7-14,20H,15H2,1-6H3,(H,24,25)(H,26,27,28)
InChIKeyHTGWMHQJPKDEOP-UHFFFAOYSA-N
XLogP5.75
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.57
LogP ≤ 55.75
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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Related Compounds

3-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]benzenesulfonic acid
CID 154377782
N-[3-(dimethylsulfamoyl)phenyl]-4-methylsulfonylbenzamide
CID 9093665
4-bromo-N-[3-(tert-butylsulfamoyl)phenyl]benzamide
CID 25445720
N-[3-(azepan-1-ylsulfonyl)phenyl]-4-tert-butylbenzamide
CID 7929786
N-(3-morpholin-4-ylsulfonylphenyl)-4-propan-2-ylbenzamide
CID 7759072
N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-3-(dimethylsulfamoyl)benzamide
CID 100625475
N-(3-chlorophenyl)-4-propan-2-ylbenzamide
CID 1406456
N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-propan-2-ylbenzamide
CID 55881637
4-acetamido-N-(3-sulfamoylphenyl)benzamide
CID 4067351
4-(aminomethyl)-N-(3-sulfamoylphenyl)benzamide
CID 29030560
3,5-dichloro-N-[4-[(3-methylsulfonylphenyl)carbamoyl]phenyl]benzamide
CID 55637881
N-[3-(tert-butylsulfamoyl)phenyl]-4-(methylsulfanylmethyl)benzamide
CID 9107968

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,2,5,5-tetramethylhexan-3-yl)benzoyl]amino]benzenesulfonic acid?
The IUPAC name of 3-[[4-(2,2,5,5-tetramethylhexan-3-yl)benzoyl]amino]benzenesulfonic acid (CID 143456747) is 3-[[4-(2,2,5,5-tetramethylhexan-3-yl)benzoyl]amino]benzenesulfonic acid.
What is the SMILES notation for 3-[[4-(2,2,5,5-tetramethylhexan-3-yl)benzoyl]amino]benzenesulfonic acid?
The canonical SMILES for 3-[[4-(2,2,5,5-tetramethylhexan-3-yl)benzoyl]amino]benzenesulfonic acid is CC(C)(C)CC(c1ccc(C(=O)Nc2cccc(S(=O)(=O)O)c2)cc1)C(C)(C)C.
What is the InChIKey of 3-[[4-(2,2,5,5-tetramethylhexan-3-yl)benzoyl]amino]benzenesulfonic acid?
The InChIKey is HTGWMHQJPKDEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO4S/c1-22(2,3)15-20(23(4,5)6)16-10-12-17(13-11-16)21(25)24-18-8-7-9-19(14-18)29(26,27)28/h7-14,20H,15H2,1-6H3,(H,24,25)(H,26,27,28).
What are the key properties of 3-[[4-(2,2,5,5-tetramethylhexan-3-yl)benzoyl]amino]benzenesulfonic acid?
3-[[4-(2,2,5,5-tetramethylhexan-3-yl)benzoyl]amino]benzenesulfonic acid has a molecular weight of 417.57 g/mol, XLogP of 5.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,2,5,5-tetramethylhexan-3-yl)benzoyl]amino]benzenesulfonic acid is sourced from PubChem (CID 143456747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).