N-[2-chloro-4-fluoro-3-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]phenyl]furan-3-sulfonamide

C24H25ClFN7O3S — CID 57404787

IUPACN-[2-chloro-4-fluoro-3-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]phenyl]furan-3-sulfonamide
SMILESCC(C)N1CCN(c2cncc(-c3cn(-c4c(F)ccc(NS(=O)(=O)c5ccoc5)c4Cl)nn3)c2)CC1
InChIInChI=1S/C24H25ClFN7O3S/c1-16(2)31-6-8-32(9-7-31)18-11-17(12-27-13-18)22-14-33(30-28-22)24-20(26)3-4-21(23(24)25)29-37(34,35)19-5-10-36-15-19/h3-5,10-16,29H,6-9H2,1-2H3
InChIKeyYWJHQCBUBFITLS-UHFFFAOYSA-N
MW546.03 g/mol
LogP4.05
Rot. Bonds7

About N-[2-chloro-4-fluoro-3-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]phenyl]furan-3-sulfonamide

N-[2-chloro-4-fluoro-3-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]phenyl]furan-3-sulfonamide (PubChem CID 57404787) has the molecular formula C24H25ClFN7O3S and a molecular weight of 546.03 g/mol. Its IUPAC name is N-[2-chloro-4-fluoro-3-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]phenyl]furan-3-sulfonamide.

Molecular Properties

Compound NameN-[2-chloro-4-fluoro-3-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]phenyl]furan-3-sulfonamide
PubChem CID57404787
Molecular FormulaC24H25ClFN7O3S
Molecular Weight546.03 g/mol
Exact Mass545.14
IUPAC NameN-[2-chloro-4-fluoro-3-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]phenyl]furan-3-sulfonamide
SMILESCC(C)N1CCN(c2cncc(-c3cn(-c4c(F)ccc(NS(=O)(=O)c5ccoc5)c4Cl)nn3)c2)CC1
InChIInChI=1S/C24H25ClFN7O3S/c1-16(2)31-6-8-32(9-7-31)18-11-17(12-27-13-18)22-14-33(30-28-22)24-20(26)3-4-21(23(24)25)29-37(34,35)19-5-10-36-15-19/h3-5,10-16,29H,6-9H2,1-2H3
InChIKeyYWJHQCBUBFITLS-UHFFFAOYSA-N
XLogP4.05
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.03
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[2-chloro-3-[4-[5-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-4-fluorophenyl]propane-1-sulfonamide
CID 57404620
N-[3-[4-[5-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-2,4-difluorophenyl]-2-methylpropane-1-sulfonamide
CID 57406677
1-tert-butyl-4-[5-[1-[2-chloro-6-fluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]piperazine
CID 160653037
4-[5-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]morpholine
CID 157126687
1-[5-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]-4-ethylpiperazine
CID 147816842
N-[2-chloro-4-fluoro-3-[4-[5-(2-methyl-5-prop-2-ynylcyclodecyl)-3-pyridinyl]-1H-diazet-2-yl]phenyl]furan-3-sulfonamide
CID 123147762
2-[4-[5-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]piperazin-1-yl]acetonitrile
CID 140602741
N-(3-tert-butyl-1,2-oxazol-5-yl)-6-methyl-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide
CID 58563418
6-methyl-N-[3-(2-methylbutan-2-yl)-1,2-oxazol-5-yl]-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide
CID 58563570
2-azido-3-chloro-1-fluoro-4-(propylsulfonylmethyl)benzene;1-[5-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]-4-ethylpiperazine;2-[5-(4-ethylpiperazin-1-yl)-3-pyridinyl]ethynyl-trimethylsilane;iodide
CID 161224131
6-methyl-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-N-(1-propan-2-ylpyrazol-4-yl)pyridine-3-carboxamide
CID 58563202
N-[6-methyl-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-3-(trifluoromethoxy)benzamide
CID 70902964

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-fluoro-3-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]phenyl]furan-3-sulfonamide?
The IUPAC name of N-[2-chloro-4-fluoro-3-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]phenyl]furan-3-sulfonamide (CID 57404787) is N-[2-chloro-4-fluoro-3-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]phenyl]furan-3-sulfonamide.
What is the SMILES notation for N-[2-chloro-4-fluoro-3-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]phenyl]furan-3-sulfonamide?
The canonical SMILES for N-[2-chloro-4-fluoro-3-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]phenyl]furan-3-sulfonamide is CC(C)N1CCN(c2cncc(-c3cn(-c4c(F)ccc(NS(=O)(=O)c5ccoc5)c4Cl)nn3)c2)CC1.
What is the InChIKey of N-[2-chloro-4-fluoro-3-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]phenyl]furan-3-sulfonamide?
The InChIKey is YWJHQCBUBFITLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN7O3S/c1-16(2)31-6-8-32(9-7-31)18-11-17(12-27-13-18)22-14-33(30-28-22)24-20(26)3-4-21(23(24)25)29-37(34,35)19-5-10-36-15-19/h3-5,10-16,29H,6-9H2,1-2H3.
What are the key properties of N-[2-chloro-4-fluoro-3-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]phenyl]furan-3-sulfonamide?
N-[2-chloro-4-fluoro-3-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]phenyl]furan-3-sulfonamide has a molecular weight of 546.03 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-fluoro-3-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]phenyl]furan-3-sulfonamide is sourced from PubChem (CID 57404787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).