N-[2,4-difluoro-3-[4-(5-piperazin-1-yl-3-pyridinyl)-4,5-dihydrotriazol-1-yl]phenyl]propane-1-sulfonamide

C20H25F2N7O2S — CID 123985459

IUPACN-[2,4-difluoro-3-[4-(5-piperazin-1-yl-3-pyridinyl)-4,5-dihydrotriazol-1-yl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(N2CC(c3cncc(N4CCNCC4)c3)N=N2)c1F
InChIInChI=1S/C20H25F2N7O2S/c1-2-9-32(30,31)26-17-4-3-16(21)20(19(17)22)29-13-18(25-27-29)14-10-15(12-24-11-14)28-7-5-23-6-8-28/h3-4,10-12,18,23,26H,2,5-9,13H2,1H3
InChIKeyQIFXRZONUJBEKR-UHFFFAOYSA-N
MW465.53 g/mol
LogP2.85
Rot. Bonds7

About N-[2,4-difluoro-3-[4-(5-piperazin-1-yl-3-pyridinyl)-4,5-dihydrotriazol-1-yl]phenyl]propane-1-sulfonamide

N-[2,4-difluoro-3-[4-(5-piperazin-1-yl-3-pyridinyl)-4,5-dihydrotriazol-1-yl]phenyl]propane-1-sulfonamide (PubChem CID 123985459) has the molecular formula C20H25F2N7O2S and a molecular weight of 465.53 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[4-(5-piperazin-1-yl-3-pyridinyl)-4,5-dihydrotriazol-1-yl]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[4-(5-piperazin-1-yl-3-pyridinyl)-4,5-dihydrotriazol-1-yl]phenyl]propane-1-sulfonamide
PubChem CID123985459
Molecular FormulaC20H25F2N7O2S
Molecular Weight465.53 g/mol
Exact Mass465.18
IUPAC NameN-[2,4-difluoro-3-[4-(5-piperazin-1-yl-3-pyridinyl)-4,5-dihydrotriazol-1-yl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(N2CC(c3cncc(N4CCNCC4)c3)N=N2)c1F
InChIInChI=1S/C20H25F2N7O2S/c1-2-9-32(30,31)26-17-4-3-16(21)20(19(17)22)29-13-18(25-27-29)14-10-15(12-24-11-14)28-7-5-23-6-8-28/h3-4,10-12,18,23,26H,2,5-9,13H2,1H3
InChIKeyQIFXRZONUJBEKR-UHFFFAOYSA-N
XLogP2.85
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2,4-difluoro-3-[4-(5-methoxy-3-pyridinyl)-4,5-dihydrotriazol-1-yl]phenyl]propane-2-sulfonamide
CID 123506729
N-[2,4-difluoro-3-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazolidin-1-yl]phenyl]-2-methylpropane-1-sulfonamide
CID 123649353
N-[3-(5-ethyl-6-piperazin-1-yl-3-pyrimidin-5-yl-5H-pyrrolo[2,3-c]azepin-1-yl)-2,4-difluorophenyl]propane-1-sulfonamide
CID 123471070
N-[5-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-2,3-dimethylphenyl]propane-1-sulfonamide
CID 135348441
N-[2-methoxy-4-[2-methyl-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]phenyl]propane-1-sulfonamide
CID 135348456
N-(2-fluoro-5-pyrrolidin-1-ylphenyl)propane-1-sulfonamide
CID 110361846
N-[2-chloro-3-[4-[5-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-4-fluorophenyl]propane-1-sulfonamide
CID 57404620
N-[5-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-2-methylphenyl]propane-1-sulfonamide
CID 146306976
N-[5-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-2-hydroxyphenyl]propane-1-sulfonamide
CID 135348450
N-[3-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-5-chlorophenyl]propane-1-sulfonamide
CID 135348302
N-[5-[2-amino-5-(3-piperazin-1-ylphenyl)-3-pyridinyl]-3-fluoro-2-methoxyphenyl]propane-1-sulfonamide
CID 146306964
1-[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]azetidine-3-carboxylic acid
CID 167710544

Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[4-(5-piperazin-1-yl-3-pyridinyl)-4,5-dihydrotriazol-1-yl]phenyl]propane-1-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[4-(5-piperazin-1-yl-3-pyridinyl)-4,5-dihydrotriazol-1-yl]phenyl]propane-1-sulfonamide (CID 123985459) is N-[2,4-difluoro-3-[4-(5-piperazin-1-yl-3-pyridinyl)-4,5-dihydrotriazol-1-yl]phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[4-(5-piperazin-1-yl-3-pyridinyl)-4,5-dihydrotriazol-1-yl]phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[4-(5-piperazin-1-yl-3-pyridinyl)-4,5-dihydrotriazol-1-yl]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(N2CC(c3cncc(N4CCNCC4)c3)N=N2)c1F.
What is the InChIKey of N-[2,4-difluoro-3-[4-(5-piperazin-1-yl-3-pyridinyl)-4,5-dihydrotriazol-1-yl]phenyl]propane-1-sulfonamide?
The InChIKey is QIFXRZONUJBEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N7O2S/c1-2-9-32(30,31)26-17-4-3-16(21)20(19(17)22)29-13-18(25-27-29)14-10-15(12-24-11-14)28-7-5-23-6-8-28/h3-4,10-12,18,23,26H,2,5-9,13H2,1H3.
What are the key properties of N-[2,4-difluoro-3-[4-(5-piperazin-1-yl-3-pyridinyl)-4,5-dihydrotriazol-1-yl]phenyl]propane-1-sulfonamide?
N-[2,4-difluoro-3-[4-(5-piperazin-1-yl-3-pyridinyl)-4,5-dihydrotriazol-1-yl]phenyl]propane-1-sulfonamide has a molecular weight of 465.53 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[4-(5-piperazin-1-yl-3-pyridinyl)-4,5-dihydrotriazol-1-yl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 123985459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).