N-[2-[3-(3-aminopropoxy)phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide

C18H21F3N2O3S — CID 19388086

IUPACN-[2-[3-(3-aminopropoxy)phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESNCCCOc1cccc(CCNS(=O)(=O)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C18H21F3N2O3S/c19-18(20,21)15-5-2-7-17(13-15)27(24,25)23-10-8-14-4-1-6-16(12-14)26-11-3-9-22/h1-2,4-7,12-13,23H,3,8-11,22H2
InChIKeyZESBYYDFKGHGSC-UHFFFAOYSA-N
MW402.44 g/mol
LogP2.95
Rot. Bonds9

About N-[2-[3-(3-aminopropoxy)phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide

N-[2-[3-(3-aminopropoxy)phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 19388086) has the molecular formula C18H21F3N2O3S and a molecular weight of 402.44 g/mol. Its IUPAC name is N-[2-[3-(3-aminopropoxy)phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[3-(3-aminopropoxy)phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID19388086
Molecular FormulaC18H21F3N2O3S
Molecular Weight402.44 g/mol
Exact Mass402.12
IUPAC NameN-[2-[3-(3-aminopropoxy)phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESNCCCOc1cccc(CCNS(=O)(=O)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C18H21F3N2O3S/c19-18(20,21)15-5-2-7-17(13-15)27(24,25)23-10-8-14-4-1-6-16(12-14)26-11-3-9-22/h1-2,4-7,12-13,23H,3,8-11,22H2
InChIKeyZESBYYDFKGHGSC-UHFFFAOYSA-N
XLogP2.95
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 52.95
H-Bond Donors ≤ 52
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-[3-(3-aminopropoxy)phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[2-[3-(3-aminopropoxy)phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide (CID 19388086) is N-[2-[3-(3-aminopropoxy)phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[2-[3-(3-aminopropoxy)phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[2-[3-(3-aminopropoxy)phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide is NCCCOc1cccc(CCNS(=O)(=O)c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of N-[2-[3-(3-aminopropoxy)phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is ZESBYYDFKGHGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O3S/c19-18(20,21)15-5-2-7-17(13-15)27(24,25)23-10-8-14-4-1-6-16(12-14)26-11-3-9-22/h1-2,4-7,12-13,23H,3,8-11,22H2.
What are the key properties of N-[2-[3-(3-aminopropoxy)phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide?
N-[2-[3-(3-aminopropoxy)phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 402.44 g/mol, XLogP of 2.95, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(3-aminopropoxy)phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 19388086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).