2-Amino-4-(4-pentylphenyl)sulfinylphenol

C17H21NO2S — CID 70533093

IUPAC2-amino-4-(4-pentylphenyl)sulfinylphenol
SMILESCCCCCC1=CC=C(C=C1)S(=O)C2=CC(=C(C=C2)O)N
InChIInChI=1S/C17H21NO2S/c1-2-3-4-5-13-6-8-14(9-7-13)21(20)15-10-11-17(19)16(18)12-15/h6-12,19H,2-5,18H2,1H3
InChIKeyCKNDXQSZPARIEV-UHFFFAOYSA-N
MW303.40 g/mol
LogP4.10
Rot. Bonds6

About 2-Amino-4-(4-pentylphenyl)sulfinylphenol

2-Amino-4-(4-pentylphenyl)sulfinylphenol (PubChem CID 70533093) has the molecular formula C17H21NO2S and a molecular weight of 303.40 g/mol. Its IUPAC name is 2-amino-4-(4-pentylphenyl)sulfinylphenol.

Molecular Properties

Compound Name2-Amino-4-(4-pentylphenyl)sulfinylphenol
PubChem CID70533093
Molecular FormulaC17H21NO2S
Molecular Weight303.40 g/mol
Exact Mass303.13
IUPAC Name2-amino-4-(4-pentylphenyl)sulfinylphenol
SMILESCCCCCC1=CC=C(C=C1)S(=O)C2=CC(=C(C=C2)O)N
InChIInChI=1S/C17H21NO2S/c1-2-3-4-5-13-6-8-14(9-7-13)21(20)15-10-11-17(19)16(18)12-15/h6-12,19H,2-5,18H2,1H3
InChIKeyCKNDXQSZPARIEV-UHFFFAOYSA-N
XLogP4.10
TPSA82.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity329

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4,4'-Sulphonylbis(2-aminophenol)
CID 82047
N-(2-hydroxyphenyl)-4-biphenylsulfonamide
CID 893823
2-Amino-4-(ethylsulphonyl)phenol
CID 643218
4-tert-butyl-N-(2-hydroxyphenyl)benzenesulfonamide
CID 6459034
4-tert-butyl-N-(2-hydroxy-5-methylphenyl)benzenesulfonamide
CID 11976154
N-(2-hydroxyphenyl)-4-methylbenzenesulfonamide
CID 284336
4-(4-Methylphenyl)sulfonyl-2-nitrophenol
CID 15933345
2-Amino-4-(4-fluorophenyl)sulfinylphenol
CID 70534886
2-Ethyl-6-(methoxyamino)-4-[4-(trifluoromethyl)phenyl]sulfanylphenol;methanol
CID 143476565
2-Amino-6-[(2-fluoro-5-phenylphenyl)methylsulfonyl]phenol
CID 160629816
Phenol, 2-amino-4-[(3-aminophenyl)sulfonyl]-
CID 580584
[2-[(4-Methylphenyl)sulfonylamino]phenyl]oxidanium
CID 134969474

Frequently Asked Questions

What is the IUPAC name of 2-Amino-4-(4-pentylphenyl)sulfinylphenol?
The IUPAC name of 2-Amino-4-(4-pentylphenyl)sulfinylphenol (CID 70533093) is 2-amino-4-(4-pentylphenyl)sulfinylphenol.
What is the SMILES notation for 2-Amino-4-(4-pentylphenyl)sulfinylphenol?
The canonical SMILES for 2-Amino-4-(4-pentylphenyl)sulfinylphenol is CCCCCC1=CC=C(C=C1)S(=O)C2=CC(=C(C=C2)O)N.
What is the InChIKey of 2-Amino-4-(4-pentylphenyl)sulfinylphenol?
The InChIKey is CKNDXQSZPARIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-2-3-4-5-13-6-8-14(9-7-13)21(20)15-10-11-17(19)16(18)12-15/h6-12,19H,2-5,18H2,1H3.
What are the key properties of 2-Amino-4-(4-pentylphenyl)sulfinylphenol?
2-Amino-4-(4-pentylphenyl)sulfinylphenol has a molecular weight of 303.40 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-Amino-4-(4-pentylphenyl)sulfinylphenol is sourced from PubChem (CID 70533093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).