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

C21H27ClN2O3S — CID 146649766

IUPAC4-tert-butyl-N-[[2-chloro-4-(propan-2-ylsulfonylamino)phenyl]methyl]benzamide
SMILESCC(C)S(=O)(=O)Nc1ccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c(Cl)c1
InChIInChI=1S/C21H27ClN2O3S/c1-14(2)28(26,27)24-18-11-8-16(19(22)12-18)13-23-20(25)15-6-9-17(10-7-15)21(3,4)5/h6-12,14,24H,13H2,1-5H3,(H,23,25)
InChIKeyDEDSYKQSMZFCKD-UHFFFAOYSA-N
MW422.98 g/mol
LogP4.72
Rot. Bonds6

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

4-tert-butyl-N-[[2-chloro-4-(propan-2-ylsulfonylamino)phenyl]methyl]benzamide (PubChem CID 146649766) has the molecular formula C21H27ClN2O3S and a molecular weight of 422.98 g/mol. Its IUPAC name is 4-tert-butyl-N-[[2-chloro-4-(propan-2-ylsulfonylamino)phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[[2-chloro-4-(propan-2-ylsulfonylamino)phenyl]methyl]benzamide
PubChem CID146649766
Molecular FormulaC21H27ClN2O3S
Molecular Weight422.98 g/mol
Exact Mass422.14
IUPAC Name4-tert-butyl-N-[[2-chloro-4-(propan-2-ylsulfonylamino)phenyl]methyl]benzamide
SMILESCC(C)S(=O)(=O)Nc1ccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c(Cl)c1
InChIInChI=1S/C21H27ClN2O3S/c1-14(2)28(26,27)24-18-11-8-16(19(22)12-18)13-23-20(25)15-6-9-17(10-7-15)21(3,4)5/h6-12,14,24H,13H2,1-5H3,(H,23,25)
InChIKeyDEDSYKQSMZFCKD-UHFFFAOYSA-N
XLogP4.72
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.98
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-tert-butyl-N-[[2-chloro-4-(propan-2-ylsulfonylamino)phenyl]methyl]benzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[[2-chloro-4-(propan-2-ylsulfonylamino)phenyl]methyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[[2-chloro-4-(propan-2-ylsulfonylamino)phenyl]methyl]benzamide (CID 146649766) is 4-tert-butyl-N-[[2-chloro-4-(propan-2-ylsulfonylamino)phenyl]methyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[[2-chloro-4-(propan-2-ylsulfonylamino)phenyl]methyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[[2-chloro-4-(propan-2-ylsulfonylamino)phenyl]methyl]benzamide is CC(C)S(=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-(propan-2-ylsulfonylamino)phenyl]methyl]benzamide?
The InChIKey is DEDSYKQSMZFCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O3S/c1-14(2)28(26,27)24-18-11-8-16(19(22)12-18)13-23-20(25)15-6-9-17(10-7-15)21(3,4)5/h6-12,14,24H,13H2,1-5H3,(H,23,25).
What are the key properties of 4-tert-butyl-N-[[2-chloro-4-(propan-2-ylsulfonylamino)phenyl]methyl]benzamide?
4-tert-butyl-N-[[2-chloro-4-(propan-2-ylsulfonylamino)phenyl]methyl]benzamide has a molecular weight of 422.98 g/mol, XLogP of 4.72, 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-(propan-2-ylsulfonylamino)phenyl]methyl]benzamide is sourced from PubChem (CID 146649766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).