N-(2-benzylsulfanylethyl)-2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetamide

C19H20ClF3N2O3S2 — CID 2280169

IUPACN-(2-benzylsulfanylethyl)-2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetamide
SMILESCS(=O)(=O)N(CC(=O)NCCSCc1ccccc1)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C19H20ClF3N2O3S2/c1-30(27,28)25(17-11-15(19(21,22)23)7-8-16(17)20)12-18(26)24-9-10-29-13-14-5-3-2-4-6-14/h2-8,11H,9-10,12-13H2,1H3,(H,24,26)
InChIKeyGAWOPCHOANIZKG-UHFFFAOYSA-N
MW480.96 g/mol
LogP4.17
Rot. Bonds9

About N-(2-benzylsulfanylethyl)-2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetamide

N-(2-benzylsulfanylethyl)-2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetamide (PubChem CID 2280169) has the molecular formula C19H20ClF3N2O3S2 and a molecular weight of 480.96 g/mol. Its IUPAC name is N-(2-benzylsulfanylethyl)-2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetamide.

Molecular Properties

Compound NameN-(2-benzylsulfanylethyl)-2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetamide
PubChem CID2280169
Molecular FormulaC19H20ClF3N2O3S2
Molecular Weight480.96 g/mol
Exact Mass480.06
IUPAC NameN-(2-benzylsulfanylethyl)-2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetamide
SMILESCS(=O)(=O)N(CC(=O)NCCSCc1ccccc1)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C19H20ClF3N2O3S2/c1-30(27,28)25(17-11-15(19(21,22)23)7-8-16(17)20)12-18(26)24-9-10-29-13-14-5-3-2-4-6-14/h2-8,11H,9-10,12-13H2,1H3,(H,24,26)
InChIKeyGAWOPCHOANIZKG-UHFFFAOYSA-N
XLogP4.17
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.96
LogP ≤ 54.17
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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Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfanylethyl)-2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetamide?
The IUPAC name of N-(2-benzylsulfanylethyl)-2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetamide (CID 2280169) is N-(2-benzylsulfanylethyl)-2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetamide.
What is the SMILES notation for N-(2-benzylsulfanylethyl)-2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetamide?
The canonical SMILES for N-(2-benzylsulfanylethyl)-2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetamide is CS(=O)(=O)N(CC(=O)NCCSCc1ccccc1)c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of N-(2-benzylsulfanylethyl)-2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetamide?
The InChIKey is GAWOPCHOANIZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF3N2O3S2/c1-30(27,28)25(17-11-15(19(21,22)23)7-8-16(17)20)12-18(26)24-9-10-29-13-14-5-3-2-4-6-14/h2-8,11H,9-10,12-13H2,1H3,(H,24,26).
What are the key properties of N-(2-benzylsulfanylethyl)-2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetamide?
N-(2-benzylsulfanylethyl)-2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetamide has a molecular weight of 480.96 g/mol, XLogP of 4.17, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfanylethyl)-2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetamide is sourced from PubChem (CID 2280169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).