N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide

C17H13ClF7NO2S2 — CID 2804971

IUPACN-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCCSCc1c(F)cccc1Cl)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H13ClF7NO2S2/c18-14-2-1-3-15(19)13(14)9-29-5-4-26-30(27,28)12-7-10(16(20,21)22)6-11(8-12)17(23,24)25/h1-3,6-8,26H,4-5,9H2
InChIKeyKOVNRVYEDPARBZ-UHFFFAOYSA-N
MW495.87 g/mol
LogP5.73
Rot. Bonds7

About N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide

N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide (PubChem CID 2804971) has the molecular formula C17H13ClF7NO2S2 and a molecular weight of 495.87 g/mol. Its IUPAC name is N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
PubChem CID2804971
Molecular FormulaC17H13ClF7NO2S2
Molecular Weight495.87 g/mol
Exact Mass495.00
IUPAC NameN-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCCSCc1c(F)cccc1Cl)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H13ClF7NO2S2/c18-14-2-1-3-15(19)13(14)9-29-5-4-26-30(27,28)12-7-10(16(20,21)22)6-11(8-12)17(23,24)25/h1-3,6-8,26H,4-5,9H2
InChIKeyKOVNRVYEDPARBZ-UHFFFAOYSA-N
XLogP5.73
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.87
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide (CID 2804971) is N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide is O=S(=O)(NCCSCc1c(F)cccc1Cl)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
The InChIKey is KOVNRVYEDPARBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF7NO2S2/c18-14-2-1-3-15(19)13(14)9-29-5-4-26-30(27,28)12-7-10(16(20,21)22)6-11(8-12)17(23,24)25/h1-3,6-8,26H,4-5,9H2.
What are the key properties of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide has a molecular weight of 495.87 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 2804971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).