4-(N-(4-butan-2-ylphenyl)anilino)benzenesulfonic acid

C22H23NO3S — CID 88869436

IUPAC4-(N-(4-butan-2-ylphenyl)anilino)benzenesulfonic acid
SMILESCCC(C)c1ccc(N(c2ccccc2)c2ccc(S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C22H23NO3S/c1-3-17(2)18-9-11-20(12-10-18)23(19-7-5-4-6-8-19)21-13-15-22(16-14-21)27(24,25)26/h4-17H,3H2,1-2H3,(H,24,25,26)
InChIKeyQCXGZSMZNNXQFV-UHFFFAOYSA-N
MW381.50 g/mol
LogP5.92
Rot. Bonds6

About 4-(N-(4-butan-2-ylphenyl)anilino)benzenesulfonic acid

4-(N-(4-butan-2-ylphenyl)anilino)benzenesulfonic acid (PubChem CID 88869436) has the molecular formula C22H23NO3S and a molecular weight of 381.50 g/mol. Its IUPAC name is 4-(N-(4-butan-2-ylphenyl)anilino)benzenesulfonic acid.

Molecular Properties

Compound Name4-(N-(4-butan-2-ylphenyl)anilino)benzenesulfonic acid
PubChem CID88869436
Molecular FormulaC22H23NO3S
Molecular Weight381.50 g/mol
Exact Mass381.14
IUPAC Name4-(N-(4-butan-2-ylphenyl)anilino)benzenesulfonic acid
SMILESCCC(C)c1ccc(N(c2ccccc2)c2ccc(S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C22H23NO3S/c1-3-17(2)18-9-11-20(12-10-18)23(19-7-5-4-6-8-19)21-13-15-22(16-14-21)27(24,25)26/h4-17H,3H2,1-2H3,(H,24,25,26)
InChIKeyQCXGZSMZNNXQFV-UHFFFAOYSA-N
XLogP5.92
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.50
LogP ≤ 55.92
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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Related Compounds

4-[(2R)-butan-2-yl]-N-methyl-N-phenylbenzenesulfonamide
CID 925037
4-(5-phenylhexan-3-yl)benzenesulfonic acid
CID 18731128
butanoic acid;4-butan-2-ylbenzenesulfonic acid;ethane
CID 54128911
4-N-(4-butan-2-ylphenyl)-4-N-(4-methoxyphenyl)-1-N,1-N-diphenylbenzene-1,4-diamine
CID 122451360
butan-2-ylbenzene;1,4-di(butan-2-yl)benzene;hydron;methanesulfonate
CID 162215366
4-butan-2-ylbenzenesulfonyl chloride
CID 3776048
4-[(2R)-butan-2-yl]benzenesulfonyl chloride
CID 98062552
N-(4-butan-2-ylphenyl)-3-methyl-N-phenylaniline;methane
CID 159095466
N-[4-[4-[N-(4-butan-2-ylphenyl)-4-[3-[4-[N-(4-butan-2-ylphenyl)-4-[4-[4-(4-phenylphenyl)-N-[4-[4-(4-phenylphenyl)phenyl]phenyl]anilino]phenyl]anilino]phenyl]phenyl]anilino]phenyl]phenyl]-4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 59566466
4-[(2R)-butan-2-yl]benzenesulfonate
CID 140600971
N-(4-butan-2-ylphenyl)-4-propan-2-yl-N-(4-propan-2-ylphenyl)aniline;ethane
CID 143909835
N-benzhydryl-4-butan-2-ylbenzenesulfonamide
CID 19681704

Frequently Asked Questions

What is the IUPAC name of 4-(N-(4-butan-2-ylphenyl)anilino)benzenesulfonic acid?
The IUPAC name of 4-(N-(4-butan-2-ylphenyl)anilino)benzenesulfonic acid (CID 88869436) is 4-(N-(4-butan-2-ylphenyl)anilino)benzenesulfonic acid.
What is the SMILES notation for 4-(N-(4-butan-2-ylphenyl)anilino)benzenesulfonic acid?
The canonical SMILES for 4-(N-(4-butan-2-ylphenyl)anilino)benzenesulfonic acid is CCC(C)c1ccc(N(c2ccccc2)c2ccc(S(=O)(=O)O)cc2)cc1.
What is the InChIKey of 4-(N-(4-butan-2-ylphenyl)anilino)benzenesulfonic acid?
The InChIKey is QCXGZSMZNNXQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3S/c1-3-17(2)18-9-11-20(12-10-18)23(19-7-5-4-6-8-19)21-13-15-22(16-14-21)27(24,25)26/h4-17H,3H2,1-2H3,(H,24,25,26).
What are the key properties of 4-(N-(4-butan-2-ylphenyl)anilino)benzenesulfonic acid?
4-(N-(4-butan-2-ylphenyl)anilino)benzenesulfonic acid has a molecular weight of 381.50 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-(4-butan-2-ylphenyl)anilino)benzenesulfonic acid is sourced from PubChem (CID 88869436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).