4-(4-chloro-N-methylsulfonylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide

C19H20ClF3N2O3S — CID 100553733

IUPAC4-(4-chloro-N-methylsulfonylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
SMILESCS(=O)(=O)N(CCCC(=O)NCc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1
InChIInChI=1S/C19H20ClF3N2O3S/c1-29(27,28)25(17-9-7-16(20)8-10-17)11-3-6-18(26)24-13-14-4-2-5-15(12-14)19(21,22)23/h2,4-5,7-10,12H,3,6,11,13H2,1H3,(H,24,26)
InChIKeyLGHDENZPANOHEC-UHFFFAOYSA-N
MW448.89 g/mol
LogP4.22
Rot. Bonds8

About 4-(4-chloro-N-methylsulfonylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide

4-(4-chloro-N-methylsulfonylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide (PubChem CID 100553733) has the molecular formula C19H20ClF3N2O3S and a molecular weight of 448.89 g/mol. Its IUPAC name is 4-(4-chloro-N-methylsulfonylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name4-(4-chloro-N-methylsulfonylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
PubChem CID100553733
Molecular FormulaC19H20ClF3N2O3S
Molecular Weight448.89 g/mol
Exact Mass448.08
IUPAC Name4-(4-chloro-N-methylsulfonylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
SMILESCS(=O)(=O)N(CCCC(=O)NCc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1
InChIInChI=1S/C19H20ClF3N2O3S/c1-29(27,28)25(17-9-7-16(20)8-10-17)11-3-6-18(26)24-13-14-4-2-5-15(12-14)19(21,22)23/h2,4-5,7-10,12H,3,6,11,13H2,1H3,(H,24,26)
InChIKeyLGHDENZPANOHEC-UHFFFAOYSA-N
XLogP4.22
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.89
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-chloro-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
CID 53285283
4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(pyridin-3-ylmethyl)butanamide
CID 53286875
N-[(4-chlorophenyl)methyl]-4-(N-methylsulfonylanilino)butanamide
CID 9173648
4-(4-ethyl-N-methylsulfonylanilino)-N-[(3-fluorophenyl)methyl]butanamide
CID 53287826
N-[(4-chlorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 53285185
4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(4-propan-2-yloxyphenyl)methyl]butanamide
CID 53286743
N-benzyl-4-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 21368306
4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(pyridin-2-ylmethyl)butanamide
CID 53286844
4-(4-chloro-N-methylsulfonylanilino)-N-[(4-propan-2-yloxyphenyl)methyl]butanamide
CID 53285359
N-[(3-ethoxyphenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 30398538
4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-fluorophenyl)methyl]butanamide
CID 53286601
3-(4-chlorophenyl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 100765319

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-N-methylsulfonylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide?
The IUPAC name of 4-(4-chloro-N-methylsulfonylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide (CID 100553733) is 4-(4-chloro-N-methylsulfonylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide.
What is the SMILES notation for 4-(4-chloro-N-methylsulfonylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide?
The canonical SMILES for 4-(4-chloro-N-methylsulfonylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide is CS(=O)(=O)N(CCCC(=O)NCc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chloro-N-methylsulfonylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide?
The InChIKey is LGHDENZPANOHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF3N2O3S/c1-29(27,28)25(17-9-7-16(20)8-10-17)11-3-6-18(26)24-13-14-4-2-5-15(12-14)19(21,22)23/h2,4-5,7-10,12H,3,6,11,13H2,1H3,(H,24,26).
What are the key properties of 4-(4-chloro-N-methylsulfonylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide?
4-(4-chloro-N-methylsulfonylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide has a molecular weight of 448.89 g/mol, XLogP of 4.22, 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-methylsulfonylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide is sourced from PubChem (CID 100553733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).