4-[benzenesulfonyl(methyl)amino]-N-(2-tert-butylsulfanylethyl)benzamide

C20H26N2O3S2 — CID 2290586

IUPAC4-[benzenesulfonyl(methyl)amino]-N-(2-tert-butylsulfanylethyl)benzamide
SMILESCN(c1ccc(C(=O)NCCSC(C)(C)C)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H26N2O3S2/c1-20(2,3)26-15-14-21-19(23)16-10-12-17(13-11-16)22(4)27(24,25)18-8-6-5-7-9-18/h5-13H,14-15H2,1-4H3,(H,21,23)
InChIKeyHKYDGWJKLHOJOG-UHFFFAOYSA-N
MW406.57 g/mol
LogP3.77
Rot. Bonds7

About 4-[benzenesulfonyl(methyl)amino]-N-(2-tert-butylsulfanylethyl)benzamide

4-[benzenesulfonyl(methyl)amino]-N-(2-tert-butylsulfanylethyl)benzamide (PubChem CID 2290586) has the molecular formula C20H26N2O3S2 and a molecular weight of 406.57 g/mol. Its IUPAC name is 4-[benzenesulfonyl(methyl)amino]-N-(2-tert-butylsulfanylethyl)benzamide.

Molecular Properties

Compound Name4-[benzenesulfonyl(methyl)amino]-N-(2-tert-butylsulfanylethyl)benzamide
PubChem CID2290586
Molecular FormulaC20H26N2O3S2
Molecular Weight406.57 g/mol
Exact Mass406.14
IUPAC Name4-[benzenesulfonyl(methyl)amino]-N-(2-tert-butylsulfanylethyl)benzamide
SMILESCN(c1ccc(C(=O)NCCSC(C)(C)C)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H26N2O3S2/c1-20(2,3)26-15-14-21-19(23)16-10-12-17(13-11-16)22(4)27(24,25)18-8-6-5-7-9-18/h5-13H,14-15H2,1-4H3,(H,21,23)
InChIKeyHKYDGWJKLHOJOG-UHFFFAOYSA-N
XLogP3.77
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[benzenesulfonyl(methyl)amino]-N-butylbenzamide
CID 2193999
4-[methyl(phenyl)sulfamoyl]-N-propylbenzamide
CID 2432115
N-(2-benzylsulfanylethyl)-4-[(4-chlorophenyl)sulfonyl-methylamino]benzamide
CID 5025403
4-[benzenesulfonyl(methyl)amino]benzoic acid
CID 804306
N-(2-amino-2-methylpropyl)-4-[methyl(phenyl)sulfamoyl]benzamide;hydrochloride
CID 119628528
5-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]pentanoic acid
CID 119234171
4-[benzenesulfonyl(methyl)amino]-N-[(2S)-butan-2-yl]benzamide
CID 762069
4-[methyl-(4-methylphenyl)sulfonylamino]-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]benzamide
CID 126175134
4-[methyl(phenyl)sulfamoyl]-N-(4-phenylbutyl)benzamide
CID 18207252
2-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]ethyl-di(propan-2-yl)azanium
CID 8919272
2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-(2-tert-butylsulfanylethyl)acetamide
CID 2288502
4-[dimethylsulfamoyl(methyl)amino]-N-(2-phenylsulfanylethyl)benzamide
CID 92664129

Frequently Asked Questions

What is the IUPAC name of 4-[benzenesulfonyl(methyl)amino]-N-(2-tert-butylsulfanylethyl)benzamide?
The IUPAC name of 4-[benzenesulfonyl(methyl)amino]-N-(2-tert-butylsulfanylethyl)benzamide (CID 2290586) is 4-[benzenesulfonyl(methyl)amino]-N-(2-tert-butylsulfanylethyl)benzamide.
What is the SMILES notation for 4-[benzenesulfonyl(methyl)amino]-N-(2-tert-butylsulfanylethyl)benzamide?
The canonical SMILES for 4-[benzenesulfonyl(methyl)amino]-N-(2-tert-butylsulfanylethyl)benzamide is CN(c1ccc(C(=O)NCCSC(C)(C)C)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[benzenesulfonyl(methyl)amino]-N-(2-tert-butylsulfanylethyl)benzamide?
The InChIKey is HKYDGWJKLHOJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3S2/c1-20(2,3)26-15-14-21-19(23)16-10-12-17(13-11-16)22(4)27(24,25)18-8-6-5-7-9-18/h5-13H,14-15H2,1-4H3,(H,21,23).
What are the key properties of 4-[benzenesulfonyl(methyl)amino]-N-(2-tert-butylsulfanylethyl)benzamide?
4-[benzenesulfonyl(methyl)amino]-N-(2-tert-butylsulfanylethyl)benzamide has a molecular weight of 406.57 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzenesulfonyl(methyl)amino]-N-(2-tert-butylsulfanylethyl)benzamide is sourced from PubChem (CID 2290586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).