N-(2-aminophenyl)-3-(3,3-dimethylbut-1-ynyl)benzenesulfonamide

C18H20N2O2S — CID 89136186

IUPACN-(2-aminophenyl)-3-(3,3-dimethylbut-1-ynyl)benzenesulfonamide
SMILESCC(C)(C)C#Cc1cccc(S(=O)(=O)Nc2ccccc2N)c1
InChIInChI=1S/C18H20N2O2S/c1-18(2,3)12-11-14-7-6-8-15(13-14)23(21,22)20-17-10-5-4-9-16(17)19/h4-10,13,20H,19H2,1-3H3
InChIKeyNUDBOVYFJRNBBZ-UHFFFAOYSA-N
MW328.44 g/mol
LogP3.47
Rot. Bonds3

About N-(2-aminophenyl)-3-(3,3-dimethylbut-1-ynyl)benzenesulfonamide

N-(2-aminophenyl)-3-(3,3-dimethylbut-1-ynyl)benzenesulfonamide (PubChem CID 89136186) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is N-(2-aminophenyl)-3-(3,3-dimethylbut-1-ynyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-3-(3,3-dimethylbut-1-ynyl)benzenesulfonamide
PubChem CID89136186
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC NameN-(2-aminophenyl)-3-(3,3-dimethylbut-1-ynyl)benzenesulfonamide
SMILESCC(C)(C)C#Cc1cccc(S(=O)(=O)Nc2ccccc2N)c1
InChIInChI=1S/C18H20N2O2S/c1-18(2,3)12-11-14-7-6-8-15(13-14)23(21,22)20-17-10-5-4-9-16(17)19/h4-10,13,20H,19H2,1-3H3
InChIKeyNUDBOVYFJRNBBZ-UHFFFAOYSA-N
XLogP3.47
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-3-chloro-4-methoxybenzenesulfonamide
CID 43605551
N-(2-amino-4-hydroxyphenyl)-3-cyanobenzenesulfonamide
CID 107697986
N-(2-amino-4,5-dimethoxyphenyl)benzenesulfonamide
CID 43550840
3-cyano-N-(2-iodophenyl)benzenesulfonamide
CID 7938667
N-(2-aminophenyl)-4-cyano-2-methylbenzenesulfonamide
CID 106996452
N-(3-prop-1-ynylphenyl)benzenesulfonamide
CID 155934453
3-cyano-N-(2,3-difluorophenyl)benzenesulfonamide
CID 47336983
3-(3,3-dimethylbut-1-ynyl)-N-(2-sulfamoylphenyl)sulfonylbenzamide
CID 42610285
4-methyl-N-[2-[3-[3-[3-[2-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylprop-1-ynyl]phenyl]prop-2-ynylsulfanyl]phenyl]benzenesulfonamide
CID 11115205
N-(2-amino-4-fluorophenyl)benzenesulfonamide
CID 16778352
N-(4-amino-2,5-dimethylphenyl)benzenesulfonamide
CID 827506
N-(2-aminophenyl)-2,3,5,6-tetramethylbenzenesulfonamide
CID 43605525

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-3-(3,3-dimethylbut-1-ynyl)benzenesulfonamide?
The IUPAC name of N-(2-aminophenyl)-3-(3,3-dimethylbut-1-ynyl)benzenesulfonamide (CID 89136186) is N-(2-aminophenyl)-3-(3,3-dimethylbut-1-ynyl)benzenesulfonamide.
What is the SMILES notation for N-(2-aminophenyl)-3-(3,3-dimethylbut-1-ynyl)benzenesulfonamide?
The canonical SMILES for N-(2-aminophenyl)-3-(3,3-dimethylbut-1-ynyl)benzenesulfonamide is CC(C)(C)C#Cc1cccc(S(=O)(=O)Nc2ccccc2N)c1.
What is the InChIKey of N-(2-aminophenyl)-3-(3,3-dimethylbut-1-ynyl)benzenesulfonamide?
The InChIKey is NUDBOVYFJRNBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-18(2,3)12-11-14-7-6-8-15(13-14)23(21,22)20-17-10-5-4-9-16(17)19/h4-10,13,20H,19H2,1-3H3.
What are the key properties of N-(2-aminophenyl)-3-(3,3-dimethylbut-1-ynyl)benzenesulfonamide?
N-(2-aminophenyl)-3-(3,3-dimethylbut-1-ynyl)benzenesulfonamide has a molecular weight of 328.44 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-3-(3,3-dimethylbut-1-ynyl)benzenesulfonamide is sourced from PubChem (CID 89136186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).