N-[2-(2-aminoethylsulfanyl)-5-chlorophenyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide

C15H13Cl2F3N2O2S2 — CID 57378872

IUPACN-[2-(2-aminoethylsulfanyl)-5-chlorophenyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide
SMILESNCCSc1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C15H13Cl2F3N2O2S2/c16-9-1-4-14(25-6-5-21)13(7-9)22-26(23,24)10-2-3-12(17)11(8-10)15(18,19)20/h1-4,7-8,22H,5-6,21H2
InChIKeyUAJFJACVQHFYQT-UHFFFAOYSA-N
MW445.32 g/mol
LogP4.86
Rot. Bonds6

About N-[2-(2-aminoethylsulfanyl)-5-chlorophenyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide

N-[2-(2-aminoethylsulfanyl)-5-chlorophenyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 57378872) has the molecular formula C15H13Cl2F3N2O2S2 and a molecular weight of 445.32 g/mol. Its IUPAC name is N-[2-(2-aminoethylsulfanyl)-5-chlorophenyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(2-aminoethylsulfanyl)-5-chlorophenyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide
PubChem CID57378872
Molecular FormulaC15H13Cl2F3N2O2S2
Molecular Weight445.32 g/mol
Exact Mass443.97
IUPAC NameN-[2-(2-aminoethylsulfanyl)-5-chlorophenyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide
SMILESNCCSc1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C15H13Cl2F3N2O2S2/c16-9-1-4-14(25-6-5-21)13(7-9)22-26(23,24)10-2-3-12(17)11(8-10)15(18,19)20/h1-4,7-8,22H,5-6,21H2
InChIKeyUAJFJACVQHFYQT-UHFFFAOYSA-N
XLogP4.86
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.32
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-aminoethylsulfanyl)-5-chlorophenyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[2-(2-aminoethylsulfanyl)-5-chlorophenyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide (CID 57378872) is N-[2-(2-aminoethylsulfanyl)-5-chlorophenyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[2-(2-aminoethylsulfanyl)-5-chlorophenyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[2-(2-aminoethylsulfanyl)-5-chlorophenyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide is NCCSc1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of N-[2-(2-aminoethylsulfanyl)-5-chlorophenyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is UAJFJACVQHFYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2F3N2O2S2/c16-9-1-4-14(25-6-5-21)13(7-9)22-26(23,24)10-2-3-12(17)11(8-10)15(18,19)20/h1-4,7-8,22H,5-6,21H2.
What are the key properties of N-[2-(2-aminoethylsulfanyl)-5-chlorophenyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide?
N-[2-(2-aminoethylsulfanyl)-5-chlorophenyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 445.32 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-aminoethylsulfanyl)-5-chlorophenyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 57378872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).