N-[[2-chloro-4-(2-fluorophenyl)-3-pyridinyl]methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide

C20H12ClF7N2O2S — CID 73353938

IUPACN-[[2-chloro-4-(2-fluorophenyl)-3-pyridinyl]methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCc1c(-c2ccccc2F)ccnc1Cl)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H12ClF7N2O2S/c21-18-16(14(5-6-29-18)15-3-1-2-4-17(15)22)10-30-33(31,32)13-8-11(19(23,24)25)7-12(9-13)20(26,27)28/h1-9,30H,10H2
InChIKeyFEUNVYLEQIVEAF-UHFFFAOYSA-N
MW512.83 g/mol
LogP6.06
Rot. Bonds5

About N-[[2-chloro-4-(2-fluorophenyl)-3-pyridinyl]methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide

N-[[2-chloro-4-(2-fluorophenyl)-3-pyridinyl]methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide (PubChem CID 73353938) has the molecular formula C20H12ClF7N2O2S and a molecular weight of 512.83 g/mol. Its IUPAC name is N-[[2-chloro-4-(2-fluorophenyl)-3-pyridinyl]methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[[2-chloro-4-(2-fluorophenyl)-3-pyridinyl]methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
PubChem CID73353938
Molecular FormulaC20H12ClF7N2O2S
Molecular Weight512.83 g/mol
Exact Mass512.02
IUPAC NameN-[[2-chloro-4-(2-fluorophenyl)-3-pyridinyl]methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCc1c(-c2ccccc2F)ccnc1Cl)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H12ClF7N2O2S/c21-18-16(14(5-6-29-18)15-3-1-2-4-17(15)22)10-30-33(31,32)13-8-11(19(23,24)25)7-12(9-13)20(26,27)28/h1-9,30H,10H2
InChIKeyFEUNVYLEQIVEAF-UHFFFAOYSA-N
XLogP6.06
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.83
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[(4-Chloronaphthyl)sulfonyl](3-pyridylmethyl)amine
CID 671595
N-(2-chloro-5-phenyl-3-pyridinyl)benzenesulfonamide
CID 25266674
4-chloro-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 710402
4-chloro-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 2426990
N,N-dibenzyl-6-chloropyridine-3-sulfonamide
CID 2433225
2-chloro-N-(pyridin-2-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide
CID 2077967
1-[4-Chlorophenylsulfonyl]-4-[3-(pyridin-4-yl)phenylmethyl]-piperazine
CID 44586287
1-(Benzenesulfonyl)-4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine
CID 71583526
3,5-dichloro-N-(4-pyridin-4-ylphenyl)benzenesulfonamide
CID 72547283
N-[4-(2-methyl-4-pyridinyl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 72547287
N-[4-(2-ethenyl-4-pyridinyl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 72547530
N-[4-(2-ethyl-4-pyridinyl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 72547531

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-4-(2-fluorophenyl)-3-pyridinyl]methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[[2-chloro-4-(2-fluorophenyl)-3-pyridinyl]methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide (CID 73353938) is N-[[2-chloro-4-(2-fluorophenyl)-3-pyridinyl]methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[[2-chloro-4-(2-fluorophenyl)-3-pyridinyl]methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[[2-chloro-4-(2-fluorophenyl)-3-pyridinyl]methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide is O=S(=O)(NCc1c(-c2ccccc2F)ccnc1Cl)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[[2-chloro-4-(2-fluorophenyl)-3-pyridinyl]methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
The InChIKey is FEUNVYLEQIVEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF7N2O2S/c21-18-16(14(5-6-29-18)15-3-1-2-4-17(15)22)10-30-33(31,32)13-8-11(19(23,24)25)7-12(9-13)20(26,27)28/h1-9,30H,10H2.
What are the key properties of N-[[2-chloro-4-(2-fluorophenyl)-3-pyridinyl]methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
N-[[2-chloro-4-(2-fluorophenyl)-3-pyridinyl]methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide has a molecular weight of 512.83 g/mol, XLogP of 6.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-4-(2-fluorophenyl)-3-pyridinyl]methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 73353938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).