N-(3,4-difluorophenyl)-6-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]pyridine-3-sulfonamide

C19H21F2N7O2S — CID 133452352

IUPACN-(3,4-difluorophenyl)-6-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]pyridine-3-sulfonamide
SMILESCc1nc(CN2CCN(c3ccc(S(=O)(=O)Nc4ccc(F)c(F)c4)cn3)CC2)n[nH]1
InChIInChI=1S/C19H21F2N7O2S/c1-13-23-18(25-24-13)12-27-6-8-28(9-7-27)19-5-3-15(11-22-19)31(29,30)26-14-2-4-16(20)17(21)10-14/h2-5,10-11,26H,6-9,12H2,1H3,(H,23,24,25)
InChIKeyYLEQEBAPXLAVTG-UHFFFAOYSA-N
MW449.49 g/mol
LogP1.91
Rot. Bonds6

About N-(3,4-difluorophenyl)-6-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]pyridine-3-sulfonamide

N-(3,4-difluorophenyl)-6-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]pyridine-3-sulfonamide (PubChem CID 133452352) has the molecular formula C19H21F2N7O2S and a molecular weight of 449.49 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-6-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-6-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]pyridine-3-sulfonamide
PubChem CID133452352
Molecular FormulaC19H21F2N7O2S
Molecular Weight449.49 g/mol
Exact Mass449.14
IUPAC NameN-(3,4-difluorophenyl)-6-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]pyridine-3-sulfonamide
SMILESCc1nc(CN2CCN(c3ccc(S(=O)(=O)Nc4ccc(F)c(F)c4)cn3)CC2)n[nH]1
InChIInChI=1S/C19H21F2N7O2S/c1-13-23-18(25-24-13)12-27-6-8-28(9-7-27)19-5-3-15(11-22-19)31(29,30)26-14-2-4-16(20)17(21)10-14/h2-5,10-11,26H,6-9,12H2,1H3,(H,23,24,25)
InChIKeyYLEQEBAPXLAVTG-UHFFFAOYSA-N
XLogP1.91
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-6-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]pyridine-3-sulfonamide?
The IUPAC name of N-(3,4-difluorophenyl)-6-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]pyridine-3-sulfonamide (CID 133452352) is N-(3,4-difluorophenyl)-6-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]pyridine-3-sulfonamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-6-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]pyridine-3-sulfonamide?
The canonical SMILES for N-(3,4-difluorophenyl)-6-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]pyridine-3-sulfonamide is Cc1nc(CN2CCN(c3ccc(S(=O)(=O)Nc4ccc(F)c(F)c4)cn3)CC2)n[nH]1.
What is the InChIKey of N-(3,4-difluorophenyl)-6-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]pyridine-3-sulfonamide?
The InChIKey is YLEQEBAPXLAVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N7O2S/c1-13-23-18(25-24-13)12-27-6-8-28(9-7-27)19-5-3-15(11-22-19)31(29,30)26-14-2-4-16(20)17(21)10-14/h2-5,10-11,26H,6-9,12H2,1H3,(H,23,24,25).
What are the key properties of N-(3,4-difluorophenyl)-6-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]pyridine-3-sulfonamide?
N-(3,4-difluorophenyl)-6-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]pyridine-3-sulfonamide has a molecular weight of 449.49 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-6-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 133452352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).