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

C20H18ClFN4O2S — CID 123669859

IUPACN-[1-[(E)-3-(4-chlorophenyl)-1-isocyanopent-1-en-3-yl]-6-fluoroindazol-4-yl]methanesulfonamide
SMILES[C-]#[N+]/C=C/C(CC)(c1ccc(Cl)cc1)n1ncc2c(NS(C)(=O)=O)cc(F)cc21
InChIInChI=1S/C20H18ClFN4O2S/c1-4-20(9-10-23-2,14-5-7-15(21)8-6-14)26-19-12-16(22)11-18(17(19)13-24-26)25-29(3,27)28/h5-13,25H,4H2,1,3H3/b10-9+
InChIKeyZIXLZWARJKELRP-MDZDMXLPSA-N
MW432.91 g/mol
LogP4.79
Rot. Bonds6

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

N-[1-[(E)-3-(4-chlorophenyl)-1-isocyanopent-1-en-3-yl]-6-fluoroindazol-4-yl]methanesulfonamide (PubChem CID 123669859) has the molecular formula C20H18ClFN4O2S and a molecular weight of 432.91 g/mol. Its IUPAC name is N-[1-[(E)-3-(4-chlorophenyl)-1-isocyanopent-1-en-3-yl]-6-fluoroindazol-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[(E)-3-(4-chlorophenyl)-1-isocyanopent-1-en-3-yl]-6-fluoroindazol-4-yl]methanesulfonamide
PubChem CID123669859
Molecular FormulaC20H18ClFN4O2S
Molecular Weight432.91 g/mol
Exact Mass432.08
IUPAC NameN-[1-[(E)-3-(4-chlorophenyl)-1-isocyanopent-1-en-3-yl]-6-fluoroindazol-4-yl]methanesulfonamide
SMILES[C-]#[N+]/C=C/C(CC)(c1ccc(Cl)cc1)n1ncc2c(NS(C)(=O)=O)cc(F)cc21
InChIInChI=1S/C20H18ClFN4O2S/c1-4-20(9-10-23-2,14-5-7-15(21)8-6-14)26-19-12-16(22)11-18(17(19)13-24-26)25-29(3,27)28/h5-13,25H,4H2,1,3H3/b10-9+
InChIKeyZIXLZWARJKELRP-MDZDMXLPSA-N
XLogP4.79
TPSA68.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.91
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-phenylpropyl]methanesulfonamide
CID 73352322
N-(1-(3-(4-chlorophenyl)pentan-3-yl)-1H-indol-4-yl)methanesulfonamide
CID 70561849
1-(5-Chloro-3-methyl-pyrazol-1-ylmethanesulfonyl)-3-(1,2,5,6-tetrahydro-pyridin-3-yl)-1H-indole
CID 44403096
N-[1-[3-(4-chlorophenyl)pentan-3-yl]indazol-4-yl]methanesulfonamide
CID 155511242
N-[1-[(2R)-2-(4-chlorophenyl)-1-hydroxybutan-2-yl]indazol-4-yl]methanesulfonamide
CID 155565026
US11787780, Example 142
CID 166916284
US11787780, Example 222
CID 166916653
Indazole derivative 2
CID 121326386
N-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indazol-6-yl]methanesulfonamide
CID 15278604
N-[1-[2-(4-chlorophenyl)-1-cyanobutan-2-yl]-6-fluoroindol-4-yl]methanesulfonamide
CID 57523880
N-[1-[(E)-3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]-6-fluoroindazol-4-yl]methanesulfonamide
CID 57523966
(E)-4-(4-amino-6-fluoroindazol-1-yl)-4-(4-chlorophenyl)hex-2-enenitrile
CID 57524054

Frequently Asked Questions

What is the IUPAC name of N-[1-[(E)-3-(4-chlorophenyl)-1-isocyanopent-1-en-3-yl]-6-fluoroindazol-4-yl]methanesulfonamide?
The IUPAC name of N-[1-[(E)-3-(4-chlorophenyl)-1-isocyanopent-1-en-3-yl]-6-fluoroindazol-4-yl]methanesulfonamide (CID 123669859) is N-[1-[(E)-3-(4-chlorophenyl)-1-isocyanopent-1-en-3-yl]-6-fluoroindazol-4-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[(E)-3-(4-chlorophenyl)-1-isocyanopent-1-en-3-yl]-6-fluoroindazol-4-yl]methanesulfonamide?
The canonical SMILES for N-[1-[(E)-3-(4-chlorophenyl)-1-isocyanopent-1-en-3-yl]-6-fluoroindazol-4-yl]methanesulfonamide is [C-]#[N+]/C=C/C(CC)(c1ccc(Cl)cc1)n1ncc2c(NS(C)(=O)=O)cc(F)cc21.
What is the InChIKey of N-[1-[(E)-3-(4-chlorophenyl)-1-isocyanopent-1-en-3-yl]-6-fluoroindazol-4-yl]methanesulfonamide?
The InChIKey is ZIXLZWARJKELRP-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H18ClFN4O2S/c1-4-20(9-10-23-2,14-5-7-15(21)8-6-14)26-19-12-16(22)11-18(17(19)13-24-26)25-29(3,27)28/h5-13,25H,4H2,1,3H3/b10-9+.
What are the key properties of N-[1-[(E)-3-(4-chlorophenyl)-1-isocyanopent-1-en-3-yl]-6-fluoroindazol-4-yl]methanesulfonamide?
N-[1-[(E)-3-(4-chlorophenyl)-1-isocyanopent-1-en-3-yl]-6-fluoroindazol-4-yl]methanesulfonamide has a molecular weight of 432.91 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(E)-3-(4-chlorophenyl)-1-isocyanopent-1-en-3-yl]-6-fluoroindazol-4-yl]methanesulfonamide is sourced from PubChem (CID 123669859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).