N-[1-[1-(4-chlorophenyl)-1-cyclopropylpropyl]indazol-4-yl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide

C26H36ClN3O3SSi — CID 123861726

IUPACN-[1-[1-(4-chlorophenyl)-1-cyclopropylpropyl]indazol-4-yl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide
SMILESCCC(c1ccc(Cl)cc1)(C1CC1)n1ncc2c(N(COCC[Si](C)(C)C)S(C)(=O)=O)cccc21
InChIInChI=1S/C26H36ClN3O3SSi/c1-6-26(20-10-11-20,21-12-14-22(27)15-13-21)30-25-9-7-8-24(23(25)18-28-30)29(34(2,31)32)19-33-16-17-35(3,4)5/h7-9,12-15,18,20H,6,10-11,16-17,19H2,1-5H3
InChIKeyBJLULHUQFJYVRQ-UHFFFAOYSA-N
MW534.20 g/mol
LogP6.33
Rot. Bonds11

About N-[1-[1-(4-chlorophenyl)-1-cyclopropylpropyl]indazol-4-yl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide

N-[1-[1-(4-chlorophenyl)-1-cyclopropylpropyl]indazol-4-yl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide (PubChem CID 123861726) has the molecular formula C26H36ClN3O3SSi and a molecular weight of 534.20 g/mol. Its IUPAC name is N-[1-[1-(4-chlorophenyl)-1-cyclopropylpropyl]indazol-4-yl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide.

Molecular Properties

Compound NameN-[1-[1-(4-chlorophenyl)-1-cyclopropylpropyl]indazol-4-yl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide
PubChem CID123861726
Molecular FormulaC26H36ClN3O3SSi
Molecular Weight534.20 g/mol
Exact Mass533.19
IUPAC NameN-[1-[1-(4-chlorophenyl)-1-cyclopropylpropyl]indazol-4-yl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide
SMILESCCC(c1ccc(Cl)cc1)(C1CC1)n1ncc2c(N(COCC[Si](C)(C)C)S(C)(=O)=O)cccc21
InChIInChI=1S/C26H36ClN3O3SSi/c1-6-26(20-10-11-20,21-12-14-22(27)15-13-21)30-25-9-7-8-24(23(25)18-28-30)29(34(2,31)32)19-33-16-17-35(3,4)5/h7-9,12-15,18,20H,6,10-11,16-17,19H2,1-5H3
InChIKeyBJLULHUQFJYVRQ-UHFFFAOYSA-N
XLogP6.33
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.20
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(4-chlorophenyl)-1-cyclopropylpropyl]indazol-4-yl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide?
The IUPAC name of N-[1-[1-(4-chlorophenyl)-1-cyclopropylpropyl]indazol-4-yl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide (CID 123861726) is N-[1-[1-(4-chlorophenyl)-1-cyclopropylpropyl]indazol-4-yl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide.
What is the SMILES notation for N-[1-[1-(4-chlorophenyl)-1-cyclopropylpropyl]indazol-4-yl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide?
The canonical SMILES for N-[1-[1-(4-chlorophenyl)-1-cyclopropylpropyl]indazol-4-yl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide is CCC(c1ccc(Cl)cc1)(C1CC1)n1ncc2c(N(COCC[Si](C)(C)C)S(C)(=O)=O)cccc21.
What is the InChIKey of N-[1-[1-(4-chlorophenyl)-1-cyclopropylpropyl]indazol-4-yl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide?
The InChIKey is BJLULHUQFJYVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36ClN3O3SSi/c1-6-26(20-10-11-20,21-12-14-22(27)15-13-21)30-25-9-7-8-24(23(25)18-28-30)29(34(2,31)32)19-33-16-17-35(3,4)5/h7-9,12-15,18,20H,6,10-11,16-17,19H2,1-5H3.
What are the key properties of N-[1-[1-(4-chlorophenyl)-1-cyclopropylpropyl]indazol-4-yl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide?
N-[1-[1-(4-chlorophenyl)-1-cyclopropylpropyl]indazol-4-yl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide has a molecular weight of 534.20 g/mol, XLogP of 6.33, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(4-chlorophenyl)-1-cyclopropylpropyl]indazol-4-yl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide is sourced from PubChem (CID 123861726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).