N-[6-[4-[[1-(4-chloro-2-fluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-2-pyridinyl]propane-2-sulfonamide

C21H25ClFN7O2S — CID 118166898

IUPACN-[6-[4-[[1-(4-chloro-2-fluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-2-pyridinyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)Nc1cccc(N2CCN(Cc3cn(-c4ccc(Cl)cc4F)nn3)CC2)n1
InChIInChI=1S/C21H25ClFN7O2S/c1-15(2)33(31,32)26-20-4-3-5-21(24-20)29-10-8-28(9-11-29)13-17-14-30(27-25-17)19-7-6-16(22)12-18(19)23/h3-7,12,14-15H,8-11,13H2,1-2H3,(H,24,26)
InChIKeyYZYWKUUXVQDZIF-UHFFFAOYSA-N
MW494.00 g/mol
LogP2.93
Rot. Bonds7

About N-[6-[4-[[1-(4-chloro-2-fluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-2-pyridinyl]propane-2-sulfonamide

N-[6-[4-[[1-(4-chloro-2-fluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-2-pyridinyl]propane-2-sulfonamide (PubChem CID 118166898) has the molecular formula C21H25ClFN7O2S and a molecular weight of 494.00 g/mol. Its IUPAC name is N-[6-[4-[[1-(4-chloro-2-fluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-2-pyridinyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[6-[4-[[1-(4-chloro-2-fluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-2-pyridinyl]propane-2-sulfonamide
PubChem CID118166898
Molecular FormulaC21H25ClFN7O2S
Molecular Weight494.00 g/mol
Exact Mass493.15
IUPAC NameN-[6-[4-[[1-(4-chloro-2-fluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-2-pyridinyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)Nc1cccc(N2CCN(Cc3cn(-c4ccc(Cl)cc4F)nn3)CC2)n1
InChIInChI=1S/C21H25ClFN7O2S/c1-15(2)33(31,32)26-20-4-3-5-21(24-20)29-10-8-28(9-11-29)13-17-14-30(27-25-17)19-7-6-16(22)12-18(19)23/h3-7,12,14-15H,8-11,13H2,1-2H3,(H,24,26)
InChIKeyYZYWKUUXVQDZIF-UHFFFAOYSA-N
XLogP2.93
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.00
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[[1-(4-chloro-2-fluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-2-pyridinyl]propane-2-sulfonamide?
The IUPAC name of N-[6-[4-[[1-(4-chloro-2-fluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-2-pyridinyl]propane-2-sulfonamide (CID 118166898) is N-[6-[4-[[1-(4-chloro-2-fluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-2-pyridinyl]propane-2-sulfonamide.
What is the SMILES notation for N-[6-[4-[[1-(4-chloro-2-fluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-2-pyridinyl]propane-2-sulfonamide?
The canonical SMILES for N-[6-[4-[[1-(4-chloro-2-fluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-2-pyridinyl]propane-2-sulfonamide is CC(C)S(=O)(=O)Nc1cccc(N2CCN(Cc3cn(-c4ccc(Cl)cc4F)nn3)CC2)n1.
What is the InChIKey of N-[6-[4-[[1-(4-chloro-2-fluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-2-pyridinyl]propane-2-sulfonamide?
The InChIKey is YZYWKUUXVQDZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFN7O2S/c1-15(2)33(31,32)26-20-4-3-5-21(24-20)29-10-8-28(9-11-29)13-17-14-30(27-25-17)19-7-6-16(22)12-18(19)23/h3-7,12,14-15H,8-11,13H2,1-2H3,(H,24,26).
What are the key properties of N-[6-[4-[[1-(4-chloro-2-fluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-2-pyridinyl]propane-2-sulfonamide?
N-[6-[4-[[1-(4-chloro-2-fluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-2-pyridinyl]propane-2-sulfonamide has a molecular weight of 494.00 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[[1-(4-chloro-2-fluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-2-pyridinyl]propane-2-sulfonamide is sourced from PubChem (CID 118166898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).