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

C22H25ClF3N3O5S2 — CID 126268305

IUPACN-[4-(azepan-1-ylsulfonyl)phenyl]-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide
SMILESCS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C22H25ClF3N3O5S2/c1-35(31,32)29(17-8-11-20(23)19(14-17)22(24,25)26)15-21(30)27-16-6-9-18(10-7-16)36(33,34)28-12-4-2-3-5-13-28/h6-11,14H,2-5,12-13,15H2,1H3,(H,27,30)
InChIKeyCUWFKRVBWJTZKQ-UHFFFAOYSA-N
MW568.04 g/mol
LogP4.33
Rot. Bonds7

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

N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide (PubChem CID 126268305) has the molecular formula C22H25ClF3N3O5S2 and a molecular weight of 568.04 g/mol. Its IUPAC name is N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide.

Molecular Properties

Compound NameN-[4-(azepan-1-ylsulfonyl)phenyl]-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide
PubChem CID126268305
Molecular FormulaC22H25ClF3N3O5S2
Molecular Weight568.04 g/mol
Exact Mass567.09
IUPAC NameN-[4-(azepan-1-ylsulfonyl)phenyl]-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide
SMILESCS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C22H25ClF3N3O5S2/c1-35(31,32)29(17-8-11-20(23)19(14-17)22(24,25)26)15-21(30)27-16-6-9-18(10-7-16)36(33,34)28-12-4-2-3-5-13-28/h6-11,14H,2-5,12-13,15H2,1H3,(H,27,30)
InChIKeyCUWFKRVBWJTZKQ-UHFFFAOYSA-N
XLogP4.33
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.04
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 126254845
2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(4-methylphenyl)acetamide
CID 1372309
2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 126270431
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-chloro-N-methylsulfonylanilino)acetamide
CID 21372809
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 1007877
2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(4-methoxyphenyl)acetamide
CID 1100023
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 2982791
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 43880198
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(4-piperidin-1-ylphenyl)acetamide
CID 100509438
2-(2-chloro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 17312955
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-methyl-N-methylsulfonylanilino)acetamide
CID 51342561
2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-pyridin-3-ylacetamide
CID 1142926

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide?
The IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide (CID 126268305) is N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide.
What is the SMILES notation for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide?
The canonical SMILES for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide is CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide?
The InChIKey is CUWFKRVBWJTZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF3N3O5S2/c1-35(31,32)29(17-8-11-20(23)19(14-17)22(24,25)26)15-21(30)27-16-6-9-18(10-7-16)36(33,34)28-12-4-2-3-5-13-28/h6-11,14H,2-5,12-13,15H2,1H3,(H,27,30).
What are the key properties of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide?
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide has a molecular weight of 568.04 g/mol, XLogP of 4.33, 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-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide is sourced from PubChem (CID 126268305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).