N-(2-benzylsulfanylethyl)-2-methylindazole-3-sulfonamide

C17H19N3O2S2 — CID 166339654

IUPACN-(2-benzylsulfanylethyl)-2-methylindazole-3-sulfonamide
SMILESCn1nc2ccccc2c1S(=O)(=O)NCCSCc1ccccc1
InChIInChI=1S/C17H19N3O2S2/c1-20-17(15-9-5-6-10-16(15)19-20)24(21,22)18-11-12-23-13-14-7-3-2-4-8-14/h2-10,18H,11-13H2,1H3
InChIKeyQFYLIFIJMKXDNI-UHFFFAOYSA-N
MW361.49 g/mol
LogP2.79
Rot. Bonds7

About N-(2-benzylsulfanylethyl)-2-methylindazole-3-sulfonamide

N-(2-benzylsulfanylethyl)-2-methylindazole-3-sulfonamide (PubChem CID 166339654) has the molecular formula C17H19N3O2S2 and a molecular weight of 361.49 g/mol. Its IUPAC name is N-(2-benzylsulfanylethyl)-2-methylindazole-3-sulfonamide.

Molecular Properties

Compound NameN-(2-benzylsulfanylethyl)-2-methylindazole-3-sulfonamide
PubChem CID166339654
Molecular FormulaC17H19N3O2S2
Molecular Weight361.49 g/mol
Exact Mass361.09
IUPAC NameN-(2-benzylsulfanylethyl)-2-methylindazole-3-sulfonamide
SMILESCn1nc2ccccc2c1S(=O)(=O)NCCSCc1ccccc1
InChIInChI=1S/C17H19N3O2S2/c1-20-17(15-9-5-6-10-16(15)19-20)24(21,22)18-11-12-23-13-14-7-3-2-4-8-14/h2-10,18H,11-13H2,1H3
InChIKeyQFYLIFIJMKXDNI-UHFFFAOYSA-N
XLogP2.79
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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sodium 2-[4-[2-(benzenesulfonamido)ethylsulfanylmethyl]phenoxy]acetate
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N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]benzenesulfonamide
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Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfanylethyl)-2-methylindazole-3-sulfonamide?
The IUPAC name of N-(2-benzylsulfanylethyl)-2-methylindazole-3-sulfonamide (CID 166339654) is N-(2-benzylsulfanylethyl)-2-methylindazole-3-sulfonamide.
What is the SMILES notation for N-(2-benzylsulfanylethyl)-2-methylindazole-3-sulfonamide?
The canonical SMILES for N-(2-benzylsulfanylethyl)-2-methylindazole-3-sulfonamide is Cn1nc2ccccc2c1S(=O)(=O)NCCSCc1ccccc1.
What is the InChIKey of N-(2-benzylsulfanylethyl)-2-methylindazole-3-sulfonamide?
The InChIKey is QFYLIFIJMKXDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S2/c1-20-17(15-9-5-6-10-16(15)19-20)24(21,22)18-11-12-23-13-14-7-3-2-4-8-14/h2-10,18H,11-13H2,1H3.
What are the key properties of N-(2-benzylsulfanylethyl)-2-methylindazole-3-sulfonamide?
N-(2-benzylsulfanylethyl)-2-methylindazole-3-sulfonamide has a molecular weight of 361.49 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfanylethyl)-2-methylindazole-3-sulfonamide is sourced from PubChem (CID 166339654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).