4-tert-butyl-N-[[2-chloro-4-(ethylsulfonylamino)phenyl]methyl]benzamide

C20H25ClN2O3S — CID 146649763

IUPAC4-tert-butyl-N-[[2-chloro-4-(ethylsulfonylamino)phenyl]methyl]benzamide
SMILESCCS(=O)(=O)Nc1ccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c(Cl)c1
InChIInChI=1S/C20H25ClN2O3S/c1-5-27(25,26)23-17-11-8-15(18(21)12-17)13-22-19(24)14-6-9-16(10-7-14)20(2,3)4/h6-12,23H,5,13H2,1-4H3,(H,22,24)
InChIKeyDGWJNQHPEZUJAH-UHFFFAOYSA-N
MW408.95 g/mol
LogP4.33
Rot. Bonds6

About 4-tert-butyl-N-[[2-chloro-4-(ethylsulfonylamino)phenyl]methyl]benzamide

4-tert-butyl-N-[[2-chloro-4-(ethylsulfonylamino)phenyl]methyl]benzamide (PubChem CID 146649763) has the molecular formula C20H25ClN2O3S and a molecular weight of 408.95 g/mol. Its IUPAC name is 4-tert-butyl-N-[[2-chloro-4-(ethylsulfonylamino)phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[[2-chloro-4-(ethylsulfonylamino)phenyl]methyl]benzamide
PubChem CID146649763
Molecular FormulaC20H25ClN2O3S
Molecular Weight408.95 g/mol
Exact Mass408.13
IUPAC Name4-tert-butyl-N-[[2-chloro-4-(ethylsulfonylamino)phenyl]methyl]benzamide
SMILESCCS(=O)(=O)Nc1ccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c(Cl)c1
InChIInChI=1S/C20H25ClN2O3S/c1-5-27(25,26)23-17-11-8-15(18(21)12-17)13-22-19(24)14-6-9-16(10-7-14)20(2,3)4/h6-12,23H,5,13H2,1-4H3,(H,22,24)
InChIKeyDGWJNQHPEZUJAH-UHFFFAOYSA-N
XLogP4.33
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.95
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[[2-chloro-4-(ethylsulfonylamino)phenyl]methyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[[2-chloro-4-(ethylsulfonylamino)phenyl]methyl]benzamide (CID 146649763) is 4-tert-butyl-N-[[2-chloro-4-(ethylsulfonylamino)phenyl]methyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[[2-chloro-4-(ethylsulfonylamino)phenyl]methyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[[2-chloro-4-(ethylsulfonylamino)phenyl]methyl]benzamide is CCS(=O)(=O)Nc1ccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c(Cl)c1.
What is the InChIKey of 4-tert-butyl-N-[[2-chloro-4-(ethylsulfonylamino)phenyl]methyl]benzamide?
The InChIKey is DGWJNQHPEZUJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O3S/c1-5-27(25,26)23-17-11-8-15(18(21)12-17)13-22-19(24)14-6-9-16(10-7-14)20(2,3)4/h6-12,23H,5,13H2,1-4H3,(H,22,24).
What are the key properties of 4-tert-butyl-N-[[2-chloro-4-(ethylsulfonylamino)phenyl]methyl]benzamide?
4-tert-butyl-N-[[2-chloro-4-(ethylsulfonylamino)phenyl]methyl]benzamide has a molecular weight of 408.95 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[[2-chloro-4-(ethylsulfonylamino)phenyl]methyl]benzamide is sourced from PubChem (CID 146649763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).