2-(4-tert-butyl-N-methylsulfonylanilino)-N-(2-ethylhexyl)acetamide

C21H36N2O3S — CID 133163859

IUPAC2-(4-tert-butyl-N-methylsulfonylanilino)-N-(2-ethylhexyl)acetamide
SMILESCCCCC(CC)CNC(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O
InChIInChI=1S/C21H36N2O3S/c1-7-9-10-17(8-2)15-22-20(24)16-23(27(6,25)26)19-13-11-18(12-14-19)21(3,4)5/h11-14,17H,7-10,15-16H2,1-6H3,(H,22,24)
InChIKeyAPLPMMRNEMOEIP-UHFFFAOYSA-N
MW396.60 g/mol
LogP4.08
Rot. Bonds10

About 2-(4-tert-butyl-N-methylsulfonylanilino)-N-(2-ethylhexyl)acetamide

2-(4-tert-butyl-N-methylsulfonylanilino)-N-(2-ethylhexyl)acetamide (PubChem CID 133163859) has the molecular formula C21H36N2O3S and a molecular weight of 396.60 g/mol. Its IUPAC name is 2-(4-tert-butyl-N-methylsulfonylanilino)-N-(2-ethylhexyl)acetamide.

Molecular Properties

Compound Name2-(4-tert-butyl-N-methylsulfonylanilino)-N-(2-ethylhexyl)acetamide
PubChem CID133163859
Molecular FormulaC21H36N2O3S
Molecular Weight396.60 g/mol
Exact Mass396.24
IUPAC Name2-(4-tert-butyl-N-methylsulfonylanilino)-N-(2-ethylhexyl)acetamide
SMILESCCCCC(CC)CNC(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O
InChIInChI=1S/C21H36N2O3S/c1-7-9-10-17(8-2)15-22-20(24)16-23(27(6,25)26)19-13-11-18(12-14-19)21(3,4)5/h11-14,17H,7-10,15-16H2,1-6H3,(H,22,24)
InChIKeyAPLPMMRNEMOEIP-UHFFFAOYSA-N
XLogP4.08
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.60
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(4-tert-butyl-N-methylsulfonylanilino)-N-(2-ethylhexyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-ethylhexyl)acetamide
CID 133185163
2-(2-bromo-N-methylsulfonylanilino)-N-(2-ethylhexyl)acetamide
CID 133185222
4-(4-bromo-N-methylsulfonylanilino)-N-(2-ethylhexyl)butanamide
CID 133218550
2-(2,3-dimethyl-N-methylsulfonylanilino)-N-(2-ethylhexyl)acetamide
CID 133185254
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(2R)-2-ethylhexyl]acetamide
CID 94844127
2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-ethylhexyl)acetamide
CID 133185206
N-(2-ethylhexyl)-4-(N-methylsulfonyl-4-propan-2-yloxyanilino)butanamide
CID 133202046
4-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-ethylhexyl)butanamide
CID 133202028
2-(4-tert-butyl-N-methylsulfonylanilino)-N-(1-phenylpropyl)acetamide
CID 46771918
N-(2-ethylhexyl)-4-[(2-fluorophenyl)methyl-methylsulfonylamino]benzamide
CID 133163863
4-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2-ethylhexyl)butanamide
CID 133200434
2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(2-ethylhexyl)acetamide
CID 133229095

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-N-methylsulfonylanilino)-N-(2-ethylhexyl)acetamide?
The IUPAC name of 2-(4-tert-butyl-N-methylsulfonylanilino)-N-(2-ethylhexyl)acetamide (CID 133163859) is 2-(4-tert-butyl-N-methylsulfonylanilino)-N-(2-ethylhexyl)acetamide.
What is the SMILES notation for 2-(4-tert-butyl-N-methylsulfonylanilino)-N-(2-ethylhexyl)acetamide?
The canonical SMILES for 2-(4-tert-butyl-N-methylsulfonylanilino)-N-(2-ethylhexyl)acetamide is CCCCC(CC)CNC(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O.
What is the InChIKey of 2-(4-tert-butyl-N-methylsulfonylanilino)-N-(2-ethylhexyl)acetamide?
The InChIKey is APLPMMRNEMOEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2O3S/c1-7-9-10-17(8-2)15-22-20(24)16-23(27(6,25)26)19-13-11-18(12-14-19)21(3,4)5/h11-14,17H,7-10,15-16H2,1-6H3,(H,22,24).
What are the key properties of 2-(4-tert-butyl-N-methylsulfonylanilino)-N-(2-ethylhexyl)acetamide?
2-(4-tert-butyl-N-methylsulfonylanilino)-N-(2-ethylhexyl)acetamide has a molecular weight of 396.60 g/mol, XLogP of 4.08, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-N-methylsulfonylanilino)-N-(2-ethylhexyl)acetamide is sourced from PubChem (CID 133163859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).