N-[3-[[1-(2-chloro-4-fluorophenyl)triazol-4-yl]methylamino]phenyl]-1-phenylmethanesulfonamide

C22H19ClFN5O2S — CID 167972412

IUPACN-[3-[[1-(2-chloro-4-fluorophenyl)triazol-4-yl]methylamino]phenyl]-1-phenylmethanesulfonamide
SMILESO=S(=O)(Cc1ccccc1)Nc1cccc(NCc2cn(-c3ccc(F)cc3Cl)nn2)c1
InChIInChI=1S/C22H19ClFN5O2S/c23-21-11-17(24)9-10-22(21)29-14-20(26-28-29)13-25-18-7-4-8-19(12-18)27-32(30,31)15-16-5-2-1-3-6-16/h1-12,14,25,27H,13,15H2
InChIKeyRXNXCPHIRVVMDR-UHFFFAOYSA-N
MW471.95 g/mol
LogP4.61
Rot. Bonds8

About N-[3-[[1-(2-chloro-4-fluorophenyl)triazol-4-yl]methylamino]phenyl]-1-phenylmethanesulfonamide

N-[3-[[1-(2-chloro-4-fluorophenyl)triazol-4-yl]methylamino]phenyl]-1-phenylmethanesulfonamide (PubChem CID 167972412) has the molecular formula C22H19ClFN5O2S and a molecular weight of 471.95 g/mol. Its IUPAC name is N-[3-[[1-(2-chloro-4-fluorophenyl)triazol-4-yl]methylamino]phenyl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-[[1-(2-chloro-4-fluorophenyl)triazol-4-yl]methylamino]phenyl]-1-phenylmethanesulfonamide
PubChem CID167972412
Molecular FormulaC22H19ClFN5O2S
Molecular Weight471.95 g/mol
Exact Mass471.09
IUPAC NameN-[3-[[1-(2-chloro-4-fluorophenyl)triazol-4-yl]methylamino]phenyl]-1-phenylmethanesulfonamide
SMILESO=S(=O)(Cc1ccccc1)Nc1cccc(NCc2cn(-c3ccc(F)cc3Cl)nn2)c1
InChIInChI=1S/C22H19ClFN5O2S/c23-21-11-17(24)9-10-22(21)29-14-20(26-28-29)13-25-18-7-4-8-19(12-18)27-32(30,31)15-16-5-2-1-3-6-16/h1-12,14,25,27H,13,15H2
InChIKeyRXNXCPHIRVVMDR-UHFFFAOYSA-N
XLogP4.61
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.95
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[1-(2-chloro-4-fluorophenyl)triazol-4-yl]methylamino]phenyl]-1-phenylmethanesulfonamide?
The IUPAC name of N-[3-[[1-(2-chloro-4-fluorophenyl)triazol-4-yl]methylamino]phenyl]-1-phenylmethanesulfonamide (CID 167972412) is N-[3-[[1-(2-chloro-4-fluorophenyl)triazol-4-yl]methylamino]phenyl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[3-[[1-(2-chloro-4-fluorophenyl)triazol-4-yl]methylamino]phenyl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[3-[[1-(2-chloro-4-fluorophenyl)triazol-4-yl]methylamino]phenyl]-1-phenylmethanesulfonamide is O=S(=O)(Cc1ccccc1)Nc1cccc(NCc2cn(-c3ccc(F)cc3Cl)nn2)c1.
What is the InChIKey of N-[3-[[1-(2-chloro-4-fluorophenyl)triazol-4-yl]methylamino]phenyl]-1-phenylmethanesulfonamide?
The InChIKey is RXNXCPHIRVVMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN5O2S/c23-21-11-17(24)9-10-22(21)29-14-20(26-28-29)13-25-18-7-4-8-19(12-18)27-32(30,31)15-16-5-2-1-3-6-16/h1-12,14,25,27H,13,15H2.
What are the key properties of N-[3-[[1-(2-chloro-4-fluorophenyl)triazol-4-yl]methylamino]phenyl]-1-phenylmethanesulfonamide?
N-[3-[[1-(2-chloro-4-fluorophenyl)triazol-4-yl]methylamino]phenyl]-1-phenylmethanesulfonamide has a molecular weight of 471.95 g/mol, XLogP of 4.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[1-(2-chloro-4-fluorophenyl)triazol-4-yl]methylamino]phenyl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 167972412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).