N-[1-[3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]indazol-4-yl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide

C26H33ClN4O3SSi — CID 123802543

IUPACN-[1-[3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]indazol-4-yl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide
SMILESCCC(C=CC#N)(c1ccc(Cl)cc1)n1ncc2c(N(COCC[Si](C)(C)C)S(C)(=O)=O)cccc21
InChIInChI=1S/C26H33ClN4O3SSi/c1-6-26(15-8-16-28,21-11-13-22(27)14-12-21)31-25-10-7-9-24(23(25)19-29-31)30(35(2,32)33)20-34-17-18-36(3,4)5/h7-15,19H,6,17-18,20H2,1-5H3
InChIKeyHAQQADAMJVRKDJ-UHFFFAOYSA-N
MW545.18 g/mol
LogP6.00
Rot. Bonds11

About N-[1-[3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]indazol-4-yl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide

N-[1-[3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]indazol-4-yl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide (PubChem CID 123802543) has the molecular formula C26H33ClN4O3SSi and a molecular weight of 545.18 g/mol. Its IUPAC name is N-[1-[3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]indazol-4-yl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide.

Molecular Properties

Compound NameN-[1-[3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]indazol-4-yl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide
PubChem CID123802543
Molecular FormulaC26H33ClN4O3SSi
Molecular Weight545.18 g/mol
Exact Mass544.17
IUPAC NameN-[1-[3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]indazol-4-yl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide
SMILESCCC(C=CC#N)(c1ccc(Cl)cc1)n1ncc2c(N(COCC[Si](C)(C)C)S(C)(=O)=O)cccc21
InChIInChI=1S/C26H33ClN4O3SSi/c1-6-26(15-8-16-28,21-11-13-22(27)14-12-21)31-25-10-7-9-24(23(25)19-29-31)30(35(2,32)33)20-34-17-18-36(3,4)5/h7-15,19H,6,17-18,20H2,1-5H3
InChIKeyHAQQADAMJVRKDJ-UHFFFAOYSA-N
XLogP6.00
TPSA88.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.18
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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
N-[1-[(E)-3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]-6-fluoroindazol-4-yl]methanesulfonamide
CID 57523966
N-[1-[3-(4-chlorophenyl)-1-cyanopentan-3-yl]-6-fluoroindazol-4-yl]methanesulfonamide
CID 57524146
N-[1-[1-amino-3-(4-chlorophenyl)pentan-3-yl]-6-fluoroindazol-4-yl]methanesulfonamide
CID 68175866
N-(1-(3-(4-chlorophenyl)-1,1,1-trifluoropentan-3-yl)-1H-indazol-4-yl)methane sulfonamide
CID 70562836
N-[1-[3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]-6-fluoroindazol-4-yl]methanesulfonamide
CID 70563953
N-(1-(3-(4-chlorophenyl)-6,6,6-trifluorohexan-3-yl)-1H-indol-4-yl)-N-((2-(trimethylsilyl) ethoxy)methyl)methanesulfonamide
CID 86705064
N-(1-(3-(4-chlorophenyl)-6,6,6-trifluorohex-4-yn-3-yl)-1H-indol-4-yl)-N-((2-(trimethylsilyl)ethoxy)methyl)methanesulfonamide
CID 86705065
N-[1-[(E)-3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]-6-fluoroindazol-4-yl]-N-methylsulfonylmethanesulfonamide
CID 117805985
N-[1-[(E)-3-(4-chlorophenyl)-1-isocyanopent-1-en-3-yl]-6-fluoroindazol-4-yl]methanesulfonamide
CID 123669859
N-[1-[3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]-6-fluoroindazol-4-yl]-N-methylsulfonylmethanesulfonamide
CID 123910227

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]indazol-4-yl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide?
The IUPAC name of N-[1-[3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]indazol-4-yl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide (CID 123802543) is N-[1-[3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]indazol-4-yl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide.
What is the SMILES notation for N-[1-[3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]indazol-4-yl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide?
The canonical SMILES for N-[1-[3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]indazol-4-yl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide is CCC(C=CC#N)(c1ccc(Cl)cc1)n1ncc2c(N(COCC[Si](C)(C)C)S(C)(=O)=O)cccc21.
What is the InChIKey of N-[1-[3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]indazol-4-yl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide?
The InChIKey is HAQQADAMJVRKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN4O3SSi/c1-6-26(15-8-16-28,21-11-13-22(27)14-12-21)31-25-10-7-9-24(23(25)19-29-31)30(35(2,32)33)20-34-17-18-36(3,4)5/h7-15,19H,6,17-18,20H2,1-5H3.
What are the key properties of N-[1-[3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]indazol-4-yl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide?
N-[1-[3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]indazol-4-yl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide has a molecular weight of 545.18 g/mol, XLogP of 6.00, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]indazol-4-yl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide is sourced from PubChem (CID 123802543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).