N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide

C22H26F3N3O5S2 — CID 126254845

IUPACN-[4-(azepan-1-ylsulfonyl)phenyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide
SMILESCS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H26F3N3O5S2/c1-34(30,31)28(19-8-6-7-17(15-19)22(23,24)25)16-21(29)26-18-9-11-20(12-10-18)35(32,33)27-13-4-2-3-5-14-27/h6-12,15H,2-5,13-14,16H2,1H3,(H,26,29)
InChIKeyFEXWNFVQWKIDSK-UHFFFAOYSA-N
MW533.59 g/mol
LogP3.67
Rot. Bonds7

About N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide

N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide (PubChem CID 126254845) has the molecular formula C22H26F3N3O5S2 and a molecular weight of 533.59 g/mol. Its IUPAC name is N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide.

Molecular Properties

Compound NameN-[4-(azepan-1-ylsulfonyl)phenyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide
PubChem CID126254845
Molecular FormulaC22H26F3N3O5S2
Molecular Weight533.59 g/mol
Exact Mass533.13
IUPAC NameN-[4-(azepan-1-ylsulfonyl)phenyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide
SMILESCS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H26F3N3O5S2/c1-34(30,31)28(19-8-6-7-17(15-19)22(23,24)25)16-21(29)26-18-9-11-20(12-10-18)35(32,33)27-13-4-2-3-5-14-27/h6-12,15H,2-5,13-14,16H2,1H3,(H,26,29)
InChIKeyFEXWNFVQWKIDSK-UHFFFAOYSA-N
XLogP3.67
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.59
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-chloro-N-methylsulfonylanilino)acetamide
CID 21372809
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 126268305
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 1007877
2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 3694123
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 43880198
2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(4-piperidin-1-ylphenyl)acetamide
CID 100509758
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 2982791
N-(4-butylphenyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 126310646
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 43892621
2-(2-chloro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 17312955
N-(4-bromo-3-methylphenyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 2282025
2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 43882172

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide?
The IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide (CID 126254845) is N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide.
What is the SMILES notation for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide?
The canonical SMILES for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide is CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide?
The InChIKey is FEXWNFVQWKIDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O5S2/c1-34(30,31)28(19-8-6-7-17(15-19)22(23,24)25)16-21(29)26-18-9-11-20(12-10-18)35(32,33)27-13-4-2-3-5-14-27/h6-12,15H,2-5,13-14,16H2,1H3,(H,26,29).
What are the key properties of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide?
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide has a molecular weight of 533.59 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide is sourced from PubChem (CID 126254845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).