4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(4-propan-2-yloxyphenyl)methyl]butanamide

C22H27F3N2O4S — CID 53286743

IUPAC4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(4-propan-2-yloxyphenyl)methyl]butanamide
SMILESCC(C)Oc1ccc(CNC(=O)CCCN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C22H27F3N2O4S/c1-16(2)31-20-11-9-17(10-12-20)15-26-21(28)8-5-13-27(32(3,29)30)19-7-4-6-18(14-19)22(23,24)25/h4,6-7,9-12,14,16H,5,8,13,15H2,1-3H3,(H,26,28)
InChIKeyHSMDDNMJEYLMFM-UHFFFAOYSA-N
MW472.53 g/mol
LogP4.36
Rot. Bonds10

About 4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(4-propan-2-yloxyphenyl)methyl]butanamide

4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(4-propan-2-yloxyphenyl)methyl]butanamide (PubChem CID 53286743) has the molecular formula C22H27F3N2O4S and a molecular weight of 472.53 g/mol. Its IUPAC name is 4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(4-propan-2-yloxyphenyl)methyl]butanamide.

Molecular Properties

Compound Name4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(4-propan-2-yloxyphenyl)methyl]butanamide
PubChem CID53286743
Molecular FormulaC22H27F3N2O4S
Molecular Weight472.53 g/mol
Exact Mass472.16
IUPAC Name4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(4-propan-2-yloxyphenyl)methyl]butanamide
SMILESCC(C)Oc1ccc(CNC(=O)CCCN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C22H27F3N2O4S/c1-16(2)31-20-11-9-17(10-12-20)15-26-21(28)8-5-13-27(32(3,29)30)19-7-4-6-18(14-19)22(23,24)25/h4,6-7,9-12,14,16H,5,8,13,15H2,1-3H3,(H,26,28)
InChIKeyHSMDDNMJEYLMFM-UHFFFAOYSA-N
XLogP4.36
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.53
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(pyridin-3-ylmethyl)butanamide
CID 53286875
4-(4-chloro-N-methylsulfonylanilino)-N-[(4-propan-2-yloxyphenyl)methyl]butanamide
CID 53285359
2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 30306829
N-(2,4-dimethylpentan-3-yl)-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 53286775
N-(3-methoxypropyl)-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 53286873
4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(pyridin-2-ylmethyl)butanamide
CID 53286844
N-[(2-ethoxyphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 53286709
4-(4-methoxy-N-methylsulfonylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]butanamide
CID 53286658
4-(4-chloro-N-methylsulfonylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 100553733
N-[(4-fluorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 53288234
N-(2-methylpropyl)-3-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide
CID 113145243
N-[1-(4-fluorophenyl)ethyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 53286813

Frequently Asked Questions

What is the IUPAC name of 4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(4-propan-2-yloxyphenyl)methyl]butanamide?
The IUPAC name of 4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(4-propan-2-yloxyphenyl)methyl]butanamide (CID 53286743) is 4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(4-propan-2-yloxyphenyl)methyl]butanamide.
What is the SMILES notation for 4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(4-propan-2-yloxyphenyl)methyl]butanamide?
The canonical SMILES for 4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(4-propan-2-yloxyphenyl)methyl]butanamide is CC(C)Oc1ccc(CNC(=O)CCCN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)cc1.
What is the InChIKey of 4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(4-propan-2-yloxyphenyl)methyl]butanamide?
The InChIKey is HSMDDNMJEYLMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N2O4S/c1-16(2)31-20-11-9-17(10-12-20)15-26-21(28)8-5-13-27(32(3,29)30)19-7-4-6-18(14-19)22(23,24)25/h4,6-7,9-12,14,16H,5,8,13,15H2,1-3H3,(H,26,28).
What are the key properties of 4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(4-propan-2-yloxyphenyl)methyl]butanamide?
4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(4-propan-2-yloxyphenyl)methyl]butanamide has a molecular weight of 472.53 g/mol, XLogP of 4.36, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(4-propan-2-yloxyphenyl)methyl]butanamide is sourced from PubChem (CID 53286743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).