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

C20H19ClN4O2S — CID 123895178

IUPACN-[1-[(E)-3-(4-chlorophenyl)-1-isocyanopent-1-en-3-yl]indazol-4-yl]methanesulfonamide
SMILES[C-]#[N+]/C=C/C(CC)(c1ccc(Cl)cc1)n1ncc2c(NS(C)(=O)=O)cccc21
InChIInChI=1S/C20H19ClN4O2S/c1-4-20(12-13-22-2,15-8-10-16(21)11-9-15)25-19-7-5-6-18(17(19)14-23-25)24-28(3,26)27/h5-14,24H,4H2,1,3H3/b13-12+
InChIKeyFKPSBHVPLGZUCK-OUKQBFOZSA-N
MW414.92 g/mol
LogP4.65
Rot. Bonds6

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

N-[1-[(E)-3-(4-chlorophenyl)-1-isocyanopent-1-en-3-yl]indazol-4-yl]methanesulfonamide (PubChem CID 123895178) has the molecular formula C20H19ClN4O2S and a molecular weight of 414.92 g/mol. Its IUPAC name is N-[1-[(E)-3-(4-chlorophenyl)-1-isocyanopent-1-en-3-yl]indazol-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[(E)-3-(4-chlorophenyl)-1-isocyanopent-1-en-3-yl]indazol-4-yl]methanesulfonamide
PubChem CID123895178
Molecular FormulaC20H19ClN4O2S
Molecular Weight414.92 g/mol
Exact Mass414.09
IUPAC NameN-[1-[(E)-3-(4-chlorophenyl)-1-isocyanopent-1-en-3-yl]indazol-4-yl]methanesulfonamide
SMILES[C-]#[N+]/C=C/C(CC)(c1ccc(Cl)cc1)n1ncc2c(NS(C)(=O)=O)cccc21
InChIInChI=1S/C20H19ClN4O2S/c1-4-20(12-13-22-2,15-8-10-16(21)11-9-15)25-19-7-5-6-18(17(19)14-23-25)24-28(3,26)27/h5-14,24H,4H2,1,3H3/b13-12+
InChIKeyFKPSBHVPLGZUCK-OUKQBFOZSA-N
XLogP4.65
TPSA68.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.92
LogP ≤ 54.65
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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Frequently Asked Questions

What is the IUPAC name of N-[1-[(E)-3-(4-chlorophenyl)-1-isocyanopent-1-en-3-yl]indazol-4-yl]methanesulfonamide?
The IUPAC name of N-[1-[(E)-3-(4-chlorophenyl)-1-isocyanopent-1-en-3-yl]indazol-4-yl]methanesulfonamide (CID 123895178) is N-[1-[(E)-3-(4-chlorophenyl)-1-isocyanopent-1-en-3-yl]indazol-4-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[(E)-3-(4-chlorophenyl)-1-isocyanopent-1-en-3-yl]indazol-4-yl]methanesulfonamide?
The canonical SMILES for N-[1-[(E)-3-(4-chlorophenyl)-1-isocyanopent-1-en-3-yl]indazol-4-yl]methanesulfonamide is [C-]#[N+]/C=C/C(CC)(c1ccc(Cl)cc1)n1ncc2c(NS(C)(=O)=O)cccc21.
What is the InChIKey of N-[1-[(E)-3-(4-chlorophenyl)-1-isocyanopent-1-en-3-yl]indazol-4-yl]methanesulfonamide?
The InChIKey is FKPSBHVPLGZUCK-OUKQBFOZSA-N. The full InChI is InChI=1S/C20H19ClN4O2S/c1-4-20(12-13-22-2,15-8-10-16(21)11-9-15)25-19-7-5-6-18(17(19)14-23-25)24-28(3,26)27/h5-14,24H,4H2,1,3H3/b13-12+.
What are the key properties of N-[1-[(E)-3-(4-chlorophenyl)-1-isocyanopent-1-en-3-yl]indazol-4-yl]methanesulfonamide?
N-[1-[(E)-3-(4-chlorophenyl)-1-isocyanopent-1-en-3-yl]indazol-4-yl]methanesulfonamide has a molecular weight of 414.92 g/mol, XLogP of 4.65, 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]indazol-4-yl]methanesulfonamide is sourced from PubChem (CID 123895178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).