N-[1-[3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]-6-fluoroindazol-4-yl]methanesulfonamide

C20H18ClFN4O2S — CID 70563953

IUPACN-[1-[3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]-6-fluoroindazol-4-yl]methanesulfonamide
SMILESCCC(C=CC#N)(c1ccc(Cl)cc1)n1ncc2c(NS(C)(=O)=O)cc(F)cc21
InChIInChI=1S/C20H18ClFN4O2S/c1-3-20(9-4-10-23,14-5-7-15(21)8-6-14)26-19-12-16(22)11-18(17(19)13-24-26)25-29(2,27)28/h4-9,11-13,25H,3H2,1-2H3
InChIKeyKPNWZECOXIHMCY-UHFFFAOYSA-N
MW432.91 g/mol
LogP4.43
Rot. Bonds6

About N-[1-[3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]-6-fluoroindazol-4-yl]methanesulfonamide

N-[1-[3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]-6-fluoroindazol-4-yl]methanesulfonamide (PubChem CID 70563953) has the molecular formula C20H18ClFN4O2S and a molecular weight of 432.91 g/mol. Its IUPAC name is N-[1-[3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]-6-fluoroindazol-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]-6-fluoroindazol-4-yl]methanesulfonamide
PubChem CID70563953
Molecular FormulaC20H18ClFN4O2S
Molecular Weight432.91 g/mol
Exact Mass432.08
IUPAC NameN-[1-[3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]-6-fluoroindazol-4-yl]methanesulfonamide
SMILESCCC(C=CC#N)(c1ccc(Cl)cc1)n1ncc2c(NS(C)(=O)=O)cc(F)cc21
InChIInChI=1S/C20H18ClFN4O2S/c1-3-20(9-4-10-23,14-5-7-15(21)8-6-14)26-19-12-16(22)11-18(17(19)13-24-26)25-29(2,27)28/h4-9,11-13,25H,3H2,1-2H3
InChIKeyKPNWZECOXIHMCY-UHFFFAOYSA-N
XLogP4.43
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.91
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]-6-fluoroindazol-4-yl]methanesulfonamide?
The IUPAC name of N-[1-[3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]-6-fluoroindazol-4-yl]methanesulfonamide (CID 70563953) is N-[1-[3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]-6-fluoroindazol-4-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]-6-fluoroindazol-4-yl]methanesulfonamide?
The canonical SMILES for N-[1-[3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]-6-fluoroindazol-4-yl]methanesulfonamide is CCC(C=CC#N)(c1ccc(Cl)cc1)n1ncc2c(NS(C)(=O)=O)cc(F)cc21.
What is the InChIKey of N-[1-[3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]-6-fluoroindazol-4-yl]methanesulfonamide?
The InChIKey is KPNWZECOXIHMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN4O2S/c1-3-20(9-4-10-23,14-5-7-15(21)8-6-14)26-19-12-16(22)11-18(17(19)13-24-26)25-29(2,27)28/h4-9,11-13,25H,3H2,1-2H3.
What are the key properties of N-[1-[3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]-6-fluoroindazol-4-yl]methanesulfonamide?
N-[1-[3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]-6-fluoroindazol-4-yl]methanesulfonamide has a molecular weight of 432.91 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]-6-fluoroindazol-4-yl]methanesulfonamide is sourced from PubChem (CID 70563953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).