4-[[4-chloro-N-methylsulfonyl-2-(trifluoromethyl)anilino]methyl]-N-(2-phenylpropyl)benzamide

C25H24ClF3N2O3S — CID 133202069

IUPAC4-[[4-chloro-N-methylsulfonyl-2-(trifluoromethyl)anilino]methyl]-N-(2-phenylpropyl)benzamide
SMILESCC(CNC(=O)c1ccc(CN(c2ccc(Cl)cc2C(F)(F)F)S(C)(=O)=O)cc1)c1ccccc1
InChIInChI=1S/C25H24ClF3N2O3S/c1-17(19-6-4-3-5-7-19)15-30-24(32)20-10-8-18(9-11-20)16-31(35(2,33)34)23-13-12-21(26)14-22(23)25(27,28)29/h3-14,17H,15-16H2,1-2H3,(H,30,32)
InChIKeyIDMSHAGUBHWVDW-UHFFFAOYSA-N
MW524.99 g/mol
LogP5.86
Rot. Bonds8

About 4-[[4-chloro-N-methylsulfonyl-2-(trifluoromethyl)anilino]methyl]-N-(2-phenylpropyl)benzamide

4-[[4-chloro-N-methylsulfonyl-2-(trifluoromethyl)anilino]methyl]-N-(2-phenylpropyl)benzamide (PubChem CID 133202069) has the molecular formula C25H24ClF3N2O3S and a molecular weight of 524.99 g/mol. Its IUPAC name is 4-[[4-chloro-N-methylsulfonyl-2-(trifluoromethyl)anilino]methyl]-N-(2-phenylpropyl)benzamide.

Molecular Properties

Compound Name4-[[4-chloro-N-methylsulfonyl-2-(trifluoromethyl)anilino]methyl]-N-(2-phenylpropyl)benzamide
PubChem CID133202069
Molecular FormulaC25H24ClF3N2O3S
Molecular Weight524.99 g/mol
Exact Mass524.11
IUPAC Name4-[[4-chloro-N-methylsulfonyl-2-(trifluoromethyl)anilino]methyl]-N-(2-phenylpropyl)benzamide
SMILESCC(CNC(=O)c1ccc(CN(c2ccc(Cl)cc2C(F)(F)F)S(C)(=O)=O)cc1)c1ccccc1
InChIInChI=1S/C25H24ClF3N2O3S/c1-17(19-6-4-3-5-7-19)15-30-24(32)20-10-8-18(9-11-20)16-31(35(2,33)34)23-13-12-21(26)14-22(23)25(27,28)29/h3-14,17H,15-16H2,1-2H3,(H,30,32)
InChIKeyIDMSHAGUBHWVDW-UHFFFAOYSA-N
XLogP5.86
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.99
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[4-chloro-N-methylsulfonyl-2-(trifluoromethyl)anilino]methyl]-N-[(2S)-2-ethylhexyl]benzamide
CID 100505148
4-[(2,6-dichloro-N-methylsulfonylanilino)methyl]-N-(2-phenylpropyl)benzamide
CID 133202079
4-[(3,4-difluoro-N-methylsulfonylanilino)methyl]-N-(2-phenylpropyl)benzamide
CID 133202031
4-[(4-iodo-2-methyl-N-methylsulfonylanilino)methyl]-N-(2-phenylpropyl)benzamide
CID 133200498
4-[benzyl(methylsulfonyl)amino]-N-(2-phenylpropyl)benzamide
CID 133185354
4-[(2-chloro-N-methylsulfonyl-5-nitroanilino)methyl]-N-[(2R)-2-phenylpropyl]benzamide
CID 100508358
4-[(N-methylsulfonyl-2-phenoxyanilino)methyl]-N-[(2S)-2-phenylpropyl]benzamide
CID 100503717
4-[(2-methyl-N-methylsulfonyl-5-nitroanilino)methyl]-N-(2-phenylpropyl)benzamide
CID 133200517
2-(2,4-dichloro-N-methylsulfonylanilino)-N-(2-phenylpropyl)acetamide
CID 133189363
4-[(2,4-dichloro-N-methylsulfonylanilino)methyl]-N-(2-ethylhexyl)benzamide
CID 133202074
N-(2-methylpropyl)-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 1106193
4-[(N-methylsulfonylanilino)methyl]-N-[2-[[4-[(N-methylsulfonylanilino)methyl]benzoyl]amino]propyl]benzamide
CID 3119032

Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-N-methylsulfonyl-2-(trifluoromethyl)anilino]methyl]-N-(2-phenylpropyl)benzamide?
The IUPAC name of 4-[[4-chloro-N-methylsulfonyl-2-(trifluoromethyl)anilino]methyl]-N-(2-phenylpropyl)benzamide (CID 133202069) is 4-[[4-chloro-N-methylsulfonyl-2-(trifluoromethyl)anilino]methyl]-N-(2-phenylpropyl)benzamide.
What is the SMILES notation for 4-[[4-chloro-N-methylsulfonyl-2-(trifluoromethyl)anilino]methyl]-N-(2-phenylpropyl)benzamide?
The canonical SMILES for 4-[[4-chloro-N-methylsulfonyl-2-(trifluoromethyl)anilino]methyl]-N-(2-phenylpropyl)benzamide is CC(CNC(=O)c1ccc(CN(c2ccc(Cl)cc2C(F)(F)F)S(C)(=O)=O)cc1)c1ccccc1.
What is the InChIKey of 4-[[4-chloro-N-methylsulfonyl-2-(trifluoromethyl)anilino]methyl]-N-(2-phenylpropyl)benzamide?
The InChIKey is IDMSHAGUBHWVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF3N2O3S/c1-17(19-6-4-3-5-7-19)15-30-24(32)20-10-8-18(9-11-20)16-31(35(2,33)34)23-13-12-21(26)14-22(23)25(27,28)29/h3-14,17H,15-16H2,1-2H3,(H,30,32).
What are the key properties of 4-[[4-chloro-N-methylsulfonyl-2-(trifluoromethyl)anilino]methyl]-N-(2-phenylpropyl)benzamide?
4-[[4-chloro-N-methylsulfonyl-2-(trifluoromethyl)anilino]methyl]-N-(2-phenylpropyl)benzamide has a molecular weight of 524.99 g/mol, XLogP of 5.86, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-N-methylsulfonyl-2-(trifluoromethyl)anilino]methyl]-N-(2-phenylpropyl)benzamide is sourced from PubChem (CID 133202069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).