2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide

C26H27F3N2O3S2 — CID 43892636

IUPAC2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
SMILESCc1ccccc1CSCCCNC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H27F3N2O3S2/c1-20-9-5-6-10-21(20)19-35-16-8-15-30-25(32)18-31(36(33,34)24-13-3-2-4-14-24)23-12-7-11-22(17-23)26(27,28)29/h2-7,9-14,17H,8,15-16,18-19H2,1H3,(H,30,32)
InChIKeyYHTLGRXPPPKLRN-UHFFFAOYSA-N
MW536.64 g/mol
LogP5.65
Rot. Bonds11

About 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide

2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide (PubChem CID 43892636) has the molecular formula C26H27F3N2O3S2 and a molecular weight of 536.64 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
PubChem CID43892636
Molecular FormulaC26H27F3N2O3S2
Molecular Weight536.64 g/mol
Exact Mass536.14
IUPAC Name2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
SMILESCc1ccccc1CSCCCNC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H27F3N2O3S2/c1-20-9-5-6-10-21(20)19-35-16-8-15-30-25(32)18-31(36(33,34)24-13-3-2-4-14-24)23-12-7-11-22(17-23)26(27,28)29/h2-7,9-14,17H,8,15-16,18-19H2,1H3,(H,30,32)
InChIKeyYHTLGRXPPPKLRN-UHFFFAOYSA-N
XLogP5.65
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.64
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[N-(benzenesulfonyl)-3-methylanilino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30174835
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(2-benzylsulfanylethyl)acetamide
CID 3285533
2-(N-(4-chlorophenyl)sulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30242201
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(3-methoxypropyl)acetamide
CID 2889686
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide
CID 126034952
N-[(2-methylphenyl)methyl]-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 1339113
2-(3-methyl-N-methylsulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30217871
2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30206601
N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-2-(N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126033059
2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(2-phenylsulfanylethyl)acetamide
CID 51344306
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(2-methylphenyl)acetamide
CID 30169726
2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30212193

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide (CID 43892636) is 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide is Cc1ccccc1CSCCCNC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide?
The InChIKey is YHTLGRXPPPKLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N2O3S2/c1-20-9-5-6-10-21(20)19-35-16-8-15-30-25(32)18-31(36(33,34)24-13-3-2-4-14-24)23-12-7-11-22(17-23)26(27,28)29/h2-7,9-14,17H,8,15-16,18-19H2,1H3,(H,30,32).
What are the key properties of 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide?
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide has a molecular weight of 536.64 g/mol, XLogP of 5.65, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide is sourced from PubChem (CID 43892636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).