N-(2-aminophenyl)-2-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]ethanesulfonamide;formaldehyde

C21H26N2O5S — CID 143826045

IUPACN-(2-aminophenyl)-2-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]ethanesulfonamide;formaldehyde
SMILESC=O.C=O.CC(C)(O)C#Cc1ccc(CCS(=O)(=O)Nc2ccccc2N)cc1
InChIInChI=1S/C19H22N2O3S.2CH2O/c1-19(2,22)13-11-15-7-9-16(10-8-15)12-14-25(23,24)21-18-6-4-3-5-17(18)20;2*1-2/h3-10,21-22H,12,14,20H2,1-2H3;2*1H2
InChIKeyXQAHYYAAVNEXRA-UHFFFAOYSA-N
MW418.52 g/mol
LogP2.01
Rot. Bonds5

About N-(2-aminophenyl)-2-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]ethanesulfonamide;formaldehyde

N-(2-aminophenyl)-2-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]ethanesulfonamide;formaldehyde (PubChem CID 143826045) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is N-(2-aminophenyl)-2-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]ethanesulfonamide;formaldehyde.

Molecular Properties

Compound NameN-(2-aminophenyl)-2-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]ethanesulfonamide;formaldehyde
PubChem CID143826045
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC NameN-(2-aminophenyl)-2-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]ethanesulfonamide;formaldehyde
SMILESC=O.C=O.CC(C)(O)C#Cc1ccc(CCS(=O)(=O)Nc2ccccc2N)cc1
InChIInChI=1S/C19H22N2O3S.2CH2O/c1-19(2,22)13-11-15-7-9-16(10-8-15)12-14-25(23,24)21-18-6-4-3-5-17(18)20;2*1-2/h3-10,21-22H,12,14,20H2,1-2H3;2*1H2
InChIKeyXQAHYYAAVNEXRA-UHFFFAOYSA-N
XLogP2.01
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminophenyl)butane-1-sulfonamide
CID 16771337
methyl 3-[(2-aminophenyl)sulfamoyl]propanoate
CID 54952280
2-(2-phenylethylsulfonylamino)benzamide
CID 110756518
N-(2-aminophenyl)-2-pyridin-2-ylethanesulfonamide
CID 60864371
carbon dioxide;4-(4-ethylphenyl)-2-methylbut-3-yn-2-ol
CID 158504494
N-(2-aminophenyl)-3-(3,3-dimethylbut-1-ynyl)benzenesulfonamide
CID 89136186
N-(5-hydroxy-2,5-dimethylhex-3-yn-2-yl)-1-phenylmethanesulfonamide
CID 167754039
methyl 2-[(2-aminophenyl)sulfamoyl]acetate
CID 14002853
N-(2-cyanopropan-2-yl)-2-phenylethanesulfonamide
CID 79017328
N-(2-amino-4-cyanophenyl)-2-pyridin-4-ylethanesulfonamide
CID 78965166
N-(2-iodophenyl)-2-phenylethanesulfonamide
CID 47177540
N-(2-aminophenyl)-1,1,1-trifluoromethanesulfonamide
CID 43605598

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-2-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]ethanesulfonamide;formaldehyde?
The IUPAC name of N-(2-aminophenyl)-2-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]ethanesulfonamide;formaldehyde (CID 143826045) is N-(2-aminophenyl)-2-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]ethanesulfonamide;formaldehyde.
What is the SMILES notation for N-(2-aminophenyl)-2-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]ethanesulfonamide;formaldehyde?
The canonical SMILES for N-(2-aminophenyl)-2-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]ethanesulfonamide;formaldehyde is C=O.C=O.CC(C)(O)C#Cc1ccc(CCS(=O)(=O)Nc2ccccc2N)cc1.
What is the InChIKey of N-(2-aminophenyl)-2-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]ethanesulfonamide;formaldehyde?
The InChIKey is XQAHYYAAVNEXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S.2CH2O/c1-19(2,22)13-11-15-7-9-16(10-8-15)12-14-25(23,24)21-18-6-4-3-5-17(18)20;2*1-2/h3-10,21-22H,12,14,20H2,1-2H3;2*1H2.
What are the key properties of N-(2-aminophenyl)-2-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]ethanesulfonamide;formaldehyde?
N-(2-aminophenyl)-2-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]ethanesulfonamide;formaldehyde has a molecular weight of 418.52 g/mol, XLogP of 2.01, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-2-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]ethanesulfonamide;formaldehyde is sourced from PubChem (CID 143826045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).