4-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2-ethylhexyl)butanamide

C20H33ClN2O3S — CID 133200434

IUPAC4-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2-ethylhexyl)butanamide
SMILESCCCCC(CC)CNC(=O)CCCN(c1ccc(C)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C20H33ClN2O3S/c1-5-7-9-17(6-2)15-22-20(24)10-8-13-23(27(4,25)26)18-12-11-16(3)19(21)14-18/h11-12,14,17H,5-10,13,15H2,1-4H3,(H,22,24)
InChIKeyJNLKAIYNLPMSMI-UHFFFAOYSA-N
MW417.02 g/mol
LogP4.53
Rot. Bonds12

About 4-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2-ethylhexyl)butanamide

4-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2-ethylhexyl)butanamide (PubChem CID 133200434) has the molecular formula C20H33ClN2O3S and a molecular weight of 417.02 g/mol. Its IUPAC name is 4-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2-ethylhexyl)butanamide.

Molecular Properties

Compound Name4-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2-ethylhexyl)butanamide
PubChem CID133200434
Molecular FormulaC20H33ClN2O3S
Molecular Weight417.02 g/mol
Exact Mass416.19
IUPAC Name4-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2-ethylhexyl)butanamide
SMILESCCCCC(CC)CNC(=O)CCCN(c1ccc(C)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C20H33ClN2O3S/c1-5-7-9-17(6-2)15-22-20(24)10-8-13-23(27(4,25)26)18-12-11-16(3)19(21)14-18/h11-12,14,17H,5-10,13,15H2,1-4H3,(H,22,24)
InChIKeyJNLKAIYNLPMSMI-UHFFFAOYSA-N
XLogP4.53
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.02
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2-ethylhexyl)butanamide?
The IUPAC name of 4-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2-ethylhexyl)butanamide (CID 133200434) is 4-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2-ethylhexyl)butanamide.
What is the SMILES notation for 4-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2-ethylhexyl)butanamide?
The canonical SMILES for 4-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2-ethylhexyl)butanamide is CCCCC(CC)CNC(=O)CCCN(c1ccc(C)c(Cl)c1)S(C)(=O)=O.
What is the InChIKey of 4-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2-ethylhexyl)butanamide?
The InChIKey is JNLKAIYNLPMSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33ClN2O3S/c1-5-7-9-17(6-2)15-22-20(24)10-8-13-23(27(4,25)26)18-12-11-16(3)19(21)14-18/h11-12,14,17H,5-10,13,15H2,1-4H3,(H,22,24).
What are the key properties of 4-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2-ethylhexyl)butanamide?
4-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2-ethylhexyl)butanamide has a molecular weight of 417.02 g/mol, XLogP of 4.53, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2-ethylhexyl)butanamide is sourced from PubChem (CID 133200434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).