3-(3-methyl-2H-indazol-5-yl)propyl 4-methylbenzenesulfonate

C18H20N2O3S — CID 58812085

IUPAC3-(3-methyl-2H-indazol-5-yl)propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCc2ccc3n[nH]c(C)c3c2)cc1
InChIInChI=1S/C18H20N2O3S/c1-13-5-8-16(9-6-13)24(21,22)23-11-3-4-15-7-10-18-17(12-15)14(2)19-20-18/h5-10,12H,3-4,11H2,1-2H3,(H,19,20)
InChIKeyDXNXXGHEQFRZLD-UHFFFAOYSA-N
MW344.44 g/mol
LogP3.52
Rot. Bonds6

About 3-(3-methyl-2H-indazol-5-yl)propyl 4-methylbenzenesulfonate

3-(3-methyl-2H-indazol-5-yl)propyl 4-methylbenzenesulfonate (PubChem CID 58812085) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is 3-(3-methyl-2H-indazol-5-yl)propyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-(3-methyl-2H-indazol-5-yl)propyl 4-methylbenzenesulfonate
PubChem CID58812085
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name3-(3-methyl-2H-indazol-5-yl)propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCc2ccc3n[nH]c(C)c3c2)cc1
InChIInChI=1S/C18H20N2O3S/c1-13-5-8-16(9-6-13)24(21,22)23-11-3-4-15-7-10-18-17(12-15)14(2)19-20-18/h5-10,12H,3-4,11H2,1-2H3,(H,19,20)
InChIKeyDXNXXGHEQFRZLD-UHFFFAOYSA-N
XLogP3.52
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-3-(3-methyl-2H-indazol-5-yl)propan-1-amine;3-(3-methyl-2H-indazol-5-yl)propyl 4-methylbenzenesulfonate;N-methylmethanamine;oxolane
CID 157216714
2-(4-methylphenyl)(113C)ethyl 4-methylbenzenesulfonate
CID 102306165
3-[4-(1,3-benzoxazol-2-yl)phenyl]propyl 4-methylbenzenesulfonate
CID 19420776
2-(3-sulfanyl-1H-indol-6-yl)ethyl 4-methylbenzenesulfonate
CID 89112132
4-[3-fluoro-4-(trifluoromethyl)phenyl]butyl 4-methylbenzenesulfonate
CID 22913683
9-(4-methylphenyl)sulfonyloxynonanoic acid
CID 167464565
3-iodopropyl 4-methylbenzenesulfonate
CID 15153847
4-[5-(4-methylphenyl)sulfonyloxypentyl]benzoic acid
CID 146627340
4-methylbenzenesulfonyl chloride;3-phenylpropan-1-ol;3-phenylpropyl 4-methylbenzenesulfonate
CID 159535184
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
CID 59014857
CID 59014857
2-(3-oxo-1,2-dihydroinden-5-yl)ethyl 4-methylbenzenesulfonate
CID 59318303

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-2H-indazol-5-yl)propyl 4-methylbenzenesulfonate?
The IUPAC name of 3-(3-methyl-2H-indazol-5-yl)propyl 4-methylbenzenesulfonate (CID 58812085) is 3-(3-methyl-2H-indazol-5-yl)propyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-(3-methyl-2H-indazol-5-yl)propyl 4-methylbenzenesulfonate?
The canonical SMILES for 3-(3-methyl-2H-indazol-5-yl)propyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCc2ccc3n[nH]c(C)c3c2)cc1.
What is the InChIKey of 3-(3-methyl-2H-indazol-5-yl)propyl 4-methylbenzenesulfonate?
The InChIKey is DXNXXGHEQFRZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-13-5-8-16(9-6-13)24(21,22)23-11-3-4-15-7-10-18-17(12-15)14(2)19-20-18/h5-10,12H,3-4,11H2,1-2H3,(H,19,20).
What are the key properties of 3-(3-methyl-2H-indazol-5-yl)propyl 4-methylbenzenesulfonate?
3-(3-methyl-2H-indazol-5-yl)propyl 4-methylbenzenesulfonate has a molecular weight of 344.44 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-2H-indazol-5-yl)propyl 4-methylbenzenesulfonate is sourced from PubChem (CID 58812085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).