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

C15H13Cl2F3N2O3S2 — CID 57377343

IUPACN-[2-(2-aminoethylsulfinyl)-5-chlorophenyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide
SMILESNCCS(=O)c1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C15H13Cl2F3N2O3S2/c16-9-1-4-14(26(23)6-5-21)13(7-9)22-27(24,25)10-2-3-12(17)11(8-10)15(18,19)20/h1-4,7-8,22H,5-6,21H2
InChIKeyFZLDNCXQZDVMFO-UHFFFAOYSA-N
MW461.31 g/mol
LogP3.88
Rot. Bonds6

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

N-[2-(2-aminoethylsulfinyl)-5-chlorophenyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 57377343) has the molecular formula C15H13Cl2F3N2O3S2 and a molecular weight of 461.31 g/mol. Its IUPAC name is N-[2-(2-aminoethylsulfinyl)-5-chlorophenyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(2-aminoethylsulfinyl)-5-chlorophenyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide
PubChem CID57377343
Molecular FormulaC15H13Cl2F3N2O3S2
Molecular Weight461.31 g/mol
Exact Mass459.97
IUPAC NameN-[2-(2-aminoethylsulfinyl)-5-chlorophenyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide
SMILESNCCS(=O)c1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C15H13Cl2F3N2O3S2/c16-9-1-4-14(26(23)6-5-21)13(7-9)22-27(24,25)10-2-3-12(17)11(8-10)15(18,19)20/h1-4,7-8,22H,5-6,21H2
InChIKeyFZLDNCXQZDVMFO-UHFFFAOYSA-N
XLogP3.88
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.31
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-aminoethylsulfinyl)-5-chlorophenyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[2-(2-aminoethylsulfinyl)-5-chlorophenyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide (CID 57377343) is N-[2-(2-aminoethylsulfinyl)-5-chlorophenyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[2-(2-aminoethylsulfinyl)-5-chlorophenyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[2-(2-aminoethylsulfinyl)-5-chlorophenyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide is NCCS(=O)c1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of N-[2-(2-aminoethylsulfinyl)-5-chlorophenyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is FZLDNCXQZDVMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2F3N2O3S2/c16-9-1-4-14(26(23)6-5-21)13(7-9)22-27(24,25)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-aminoethylsulfinyl)-5-chlorophenyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide?
N-[2-(2-aminoethylsulfinyl)-5-chlorophenyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 461.31 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-aminoethylsulfinyl)-5-chlorophenyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 57377343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).