4-(4-bromo-N-methylsulfonylanilino)-N-(2-ethylhexyl)butanamide

C19H31BrN2O3S — CID 133218550

IUPAC4-(4-bromo-N-methylsulfonylanilino)-N-(2-ethylhexyl)butanamide
SMILESCCCCC(CC)CNC(=O)CCCN(c1ccc(Br)cc1)S(C)(=O)=O
InChIInChI=1S/C19H31BrN2O3S/c1-4-6-8-16(5-2)15-21-19(23)9-7-14-22(26(3,24)25)18-12-10-17(20)11-13-18/h10-13,16H,4-9,14-15H2,1-3H3,(H,21,23)
InChIKeyFXIIZLXNMXZFRD-UHFFFAOYSA-N
MW447.44 g/mol
LogP4.33
Rot. Bonds12

About 4-(4-bromo-N-methylsulfonylanilino)-N-(2-ethylhexyl)butanamide

4-(4-bromo-N-methylsulfonylanilino)-N-(2-ethylhexyl)butanamide (PubChem CID 133218550) has the molecular formula C19H31BrN2O3S and a molecular weight of 447.44 g/mol. Its IUPAC name is 4-(4-bromo-N-methylsulfonylanilino)-N-(2-ethylhexyl)butanamide.

Molecular Properties

Compound Name4-(4-bromo-N-methylsulfonylanilino)-N-(2-ethylhexyl)butanamide
PubChem CID133218550
Molecular FormulaC19H31BrN2O3S
Molecular Weight447.44 g/mol
Exact Mass446.12
IUPAC Name4-(4-bromo-N-methylsulfonylanilino)-N-(2-ethylhexyl)butanamide
SMILESCCCCC(CC)CNC(=O)CCCN(c1ccc(Br)cc1)S(C)(=O)=O
InChIInChI=1S/C19H31BrN2O3S/c1-4-6-8-16(5-2)15-21-19(23)9-7-14-22(26(3,24)25)18-12-10-17(20)11-13-18/h10-13,16H,4-9,14-15H2,1-3H3,(H,21,23)
InChIKeyFXIIZLXNMXZFRD-UHFFFAOYSA-N
XLogP4.33
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
4-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2-ethylhexyl)butanamide
CID 133200434
N-(2-ethylhexyl)-4-(N-methylsulfonyl-2-propan-2-ylanilino)butanamide
CID 133200489
2-(4-tert-butyl-N-methylsulfonylanilino)-N-(2-ethylhexyl)acetamide
CID 133163859
N-(2-ethylhexyl)-4-(N-methylsulfonyl-2-phenylsulfanylanilino)butanamide
CID 133202011
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)butanoic acid
CID 50890894
N-[2-(4-bromo-N-methylsulfonylanilino)ethyl]-2-ethylbutanamide
CID 113070321
N-(2-ethylhexyl)-3-phenylpropanamide
CID 3261802
2-(2,3-dimethyl-N-methylsulfonylanilino)-N-(2-ethylhexyl)acetamide
CID 133185254

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-N-methylsulfonylanilino)-N-(2-ethylhexyl)butanamide?
The IUPAC name of 4-(4-bromo-N-methylsulfonylanilino)-N-(2-ethylhexyl)butanamide (CID 133218550) is 4-(4-bromo-N-methylsulfonylanilino)-N-(2-ethylhexyl)butanamide.
What is the SMILES notation for 4-(4-bromo-N-methylsulfonylanilino)-N-(2-ethylhexyl)butanamide?
The canonical SMILES for 4-(4-bromo-N-methylsulfonylanilino)-N-(2-ethylhexyl)butanamide is CCCCC(CC)CNC(=O)CCCN(c1ccc(Br)cc1)S(C)(=O)=O.
What is the InChIKey of 4-(4-bromo-N-methylsulfonylanilino)-N-(2-ethylhexyl)butanamide?
The InChIKey is FXIIZLXNMXZFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31BrN2O3S/c1-4-6-8-16(5-2)15-21-19(23)9-7-14-22(26(3,24)25)18-12-10-17(20)11-13-18/h10-13,16H,4-9,14-15H2,1-3H3,(H,21,23).
What are the key properties of 4-(4-bromo-N-methylsulfonylanilino)-N-(2-ethylhexyl)butanamide?
4-(4-bromo-N-methylsulfonylanilino)-N-(2-ethylhexyl)butanamide has a molecular weight of 447.44 g/mol, XLogP of 4.33, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-N-methylsulfonylanilino)-N-(2-ethylhexyl)butanamide is sourced from PubChem (CID 133218550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).