N-[3-(4-chlorophenyl)propyl]-2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide

C26H26ClF3N2O5S — CID 43901074

IUPACN-[3-(4-chlorophenyl)propyl]-2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NCCCc2ccc(Cl)cc2)c2cccc(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C26H26ClF3N2O5S/c1-36-23-13-12-22(16-24(23)37-2)38(34,35)32(21-7-3-6-19(15-21)26(28,29)30)17-25(33)31-14-4-5-18-8-10-20(27)11-9-18/h3,6-13,15-16H,4-5,14,17H2,1-2H3,(H,31,33)
InChIKeyBHZFRAADWRKYQW-UHFFFAOYSA-N
MW571.02 g/mol
LogP5.32
Rot. Bonds11

About N-[3-(4-chlorophenyl)propyl]-2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide

N-[3-(4-chlorophenyl)propyl]-2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide (PubChem CID 43901074) has the molecular formula C26H26ClF3N2O5S and a molecular weight of 571.02 g/mol. Its IUPAC name is N-[3-(4-chlorophenyl)propyl]-2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide.

Molecular Properties

Compound NameN-[3-(4-chlorophenyl)propyl]-2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
PubChem CID43901074
Molecular FormulaC26H26ClF3N2O5S
Molecular Weight571.02 g/mol
Exact Mass570.12
IUPAC NameN-[3-(4-chlorophenyl)propyl]-2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NCCCc2ccc(Cl)cc2)c2cccc(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C26H26ClF3N2O5S/c1-36-23-13-12-22(16-24(23)37-2)38(34,35)32(21-7-3-6-19(15-21)26(28,29)30)17-25(33)31-14-4-5-18-8-10-20(27)11-9-18/h3,6-13,15-16H,4-5,14,17H2,1-2H3,(H,31,33)
InChIKeyBHZFRAADWRKYQW-UHFFFAOYSA-N
XLogP5.32
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.02
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[3-(4-ethoxyphenyl)propyl]acetamide
CID 43901277
2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[3-(4-chlorophenyl)propyl]acetamide
CID 43898830
2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(3-methoxypropyl)acetamide
CID 30257511
N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 43901241
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[3-(4-fluorophenyl)propyl]acetamide
CID 30244396
2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide
CID 30214103
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[3-(4-fluorophenyl)propyl]acetamide
CID 30204334
2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 4014466
2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 43899593
2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 43899535
N-[3-(3-methylphenyl)propyl]-2-[3-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]sulfonylanilino]acetamide
CID 44530184
2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N,N-dimethylacetamide
CID 30256407

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorophenyl)propyl]-2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide?
The IUPAC name of N-[3-(4-chlorophenyl)propyl]-2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide (CID 43901074) is N-[3-(4-chlorophenyl)propyl]-2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide.
What is the SMILES notation for N-[3-(4-chlorophenyl)propyl]-2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide?
The canonical SMILES for N-[3-(4-chlorophenyl)propyl]-2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide is COc1ccc(S(=O)(=O)N(CC(=O)NCCCc2ccc(Cl)cc2)c2cccc(C(F)(F)F)c2)cc1OC.
What is the InChIKey of N-[3-(4-chlorophenyl)propyl]-2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide?
The InChIKey is BHZFRAADWRKYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF3N2O5S/c1-36-23-13-12-22(16-24(23)37-2)38(34,35)32(21-7-3-6-19(15-21)26(28,29)30)17-25(33)31-14-4-5-18-8-10-20(27)11-9-18/h3,6-13,15-16H,4-5,14,17H2,1-2H3,(H,31,33).
What are the key properties of N-[3-(4-chlorophenyl)propyl]-2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide?
N-[3-(4-chlorophenyl)propyl]-2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide has a molecular weight of 571.02 g/mol, XLogP of 5.32, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chlorophenyl)propyl]-2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide is sourced from PubChem (CID 43901074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).