4-[(5-chloro-N-methylsulfonyl-2-phenoxyanilino)methyl]-N-(2-ethylhexyl)benzamide

C29H35ClN2O4S — CID 133202009

IUPAC4-[(5-chloro-N-methylsulfonyl-2-phenoxyanilino)methyl]-N-(2-ethylhexyl)benzamide
SMILESCCCCC(CC)CNC(=O)c1ccc(CN(c2cc(Cl)ccc2Oc2ccccc2)S(C)(=O)=O)cc1
InChIInChI=1S/C29H35ClN2O4S/c1-4-6-10-22(5-2)20-31-29(33)24-15-13-23(14-16-24)21-32(37(3,34)35)27-19-25(30)17-18-28(27)36-26-11-8-7-9-12-26/h7-9,11-19,22H,4-6,10,20-21H2,1-3H3,(H,31,33)
InChIKeyFRKLCHZGIPDTAL-UHFFFAOYSA-N
MW543.13 g/mol
LogP7.04
Rot. Bonds13

About 4-[(5-chloro-N-methylsulfonyl-2-phenoxyanilino)methyl]-N-(2-ethylhexyl)benzamide

4-[(5-chloro-N-methylsulfonyl-2-phenoxyanilino)methyl]-N-(2-ethylhexyl)benzamide (PubChem CID 133202009) has the molecular formula C29H35ClN2O4S and a molecular weight of 543.13 g/mol. Its IUPAC name is 4-[(5-chloro-N-methylsulfonyl-2-phenoxyanilino)methyl]-N-(2-ethylhexyl)benzamide.

Molecular Properties

Compound Name4-[(5-chloro-N-methylsulfonyl-2-phenoxyanilino)methyl]-N-(2-ethylhexyl)benzamide
PubChem CID133202009
Molecular FormulaC29H35ClN2O4S
Molecular Weight543.13 g/mol
Exact Mass542.20
IUPAC Name4-[(5-chloro-N-methylsulfonyl-2-phenoxyanilino)methyl]-N-(2-ethylhexyl)benzamide
SMILESCCCCC(CC)CNC(=O)c1ccc(CN(c2cc(Cl)ccc2Oc2ccccc2)S(C)(=O)=O)cc1
InChIInChI=1S/C29H35ClN2O4S/c1-4-6-10-22(5-2)20-31-29(33)24-15-13-23(14-16-24)21-32(37(3,34)35)27-19-25(30)17-18-28(27)36-26-11-8-7-9-12-26/h7-9,11-19,22H,4-6,10,20-21H2,1-3H3,(H,31,33)
InChIKeyFRKLCHZGIPDTAL-UHFFFAOYSA-N
XLogP7.04
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.13
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(5-chloro-N-methylsulfonyl-2-phenoxyanilino)methyl]-N-(2-ethylhexyl)benzamide 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

4-[(2,4-dichloro-N-methylsulfonylanilino)methyl]-N-(2-ethylhexyl)benzamide
CID 133202074
4-[[4-chloro-N-methylsulfonyl-2-(trifluoromethyl)anilino]methyl]-N-[(2S)-2-ethylhexyl]benzamide
CID 100505148
2-[benzyl(methylsulfonyl)amino]-N-(2-ethylhexyl)benzamide
CID 133185431
4-[(N-methylsulfonyl-2-phenoxyanilino)methyl]-N-[(2S)-2-phenylpropyl]benzamide
CID 100503717
4-[(3-bromo-N-methylsulfonylanilino)methyl]-N-(2-ethylhexyl)benzamide
CID 133218548
N-(2-ethylhexyl)-4-[(2-fluorophenyl)methyl-methylsulfonylamino]benzamide
CID 133163863
4-[[4-chloro-N-methylsulfonyl-2-(trifluoromethyl)anilino]methyl]-N-(2-phenylpropyl)benzamide
CID 133202069
(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(2S)-2-ethylhexyl]propanamide
CID 125065052
3-chloro-4-ethoxy-N-[(2R)-2-ethylhexyl]benzamide
CID 100546421
2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-ethylhexyl)acetamide
CID 133185206
4-butyl-N-(2-ethylhexyl)benzamide
CID 91723782
4-[(4-chlorophenyl)sulfonyl-methylamino]-N-(2-ethylhexyl)benzamide
CID 133185556

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-N-methylsulfonyl-2-phenoxyanilino)methyl]-N-(2-ethylhexyl)benzamide?
The IUPAC name of 4-[(5-chloro-N-methylsulfonyl-2-phenoxyanilino)methyl]-N-(2-ethylhexyl)benzamide (CID 133202009) is 4-[(5-chloro-N-methylsulfonyl-2-phenoxyanilino)methyl]-N-(2-ethylhexyl)benzamide.
What is the SMILES notation for 4-[(5-chloro-N-methylsulfonyl-2-phenoxyanilino)methyl]-N-(2-ethylhexyl)benzamide?
The canonical SMILES for 4-[(5-chloro-N-methylsulfonyl-2-phenoxyanilino)methyl]-N-(2-ethylhexyl)benzamide is CCCCC(CC)CNC(=O)c1ccc(CN(c2cc(Cl)ccc2Oc2ccccc2)S(C)(=O)=O)cc1.
What is the InChIKey of 4-[(5-chloro-N-methylsulfonyl-2-phenoxyanilino)methyl]-N-(2-ethylhexyl)benzamide?
The InChIKey is FRKLCHZGIPDTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN2O4S/c1-4-6-10-22(5-2)20-31-29(33)24-15-13-23(14-16-24)21-32(37(3,34)35)27-19-25(30)17-18-28(27)36-26-11-8-7-9-12-26/h7-9,11-19,22H,4-6,10,20-21H2,1-3H3,(H,31,33).
What are the key properties of 4-[(5-chloro-N-methylsulfonyl-2-phenoxyanilino)methyl]-N-(2-ethylhexyl)benzamide?
4-[(5-chloro-N-methylsulfonyl-2-phenoxyanilino)methyl]-N-(2-ethylhexyl)benzamide has a molecular weight of 543.13 g/mol, XLogP of 7.04, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-N-methylsulfonyl-2-phenoxyanilino)methyl]-N-(2-ethylhexyl)benzamide is sourced from PubChem (CID 133202009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).