2-benzylsulfanyl-N-tert-butyl-N-methylpyridine-3-sulfonamide

C17H22N2O2S2 — CID 14371973

IUPAC2-benzylsulfanyl-N-tert-butyl-N-methylpyridine-3-sulfonamide
SMILESCN(C(C)(C)C)S(=O)(=O)c1cccnc1SCc1ccccc1
InChIInChI=1S/C17H22N2O2S2/c1-17(2,3)19(4)23(20,21)15-11-8-12-18-16(15)22-13-14-9-6-5-7-10-14/h5-12H,13H2,1-4H3
InChIKeyUPUUCHWJSQTNNO-UHFFFAOYSA-N
MW350.51 g/mol
LogP3.79
Rot. Bonds5

About 2-benzylsulfanyl-N-tert-butyl-N-methylpyridine-3-sulfonamide

2-benzylsulfanyl-N-tert-butyl-N-methylpyridine-3-sulfonamide (PubChem CID 14371973) has the molecular formula C17H22N2O2S2 and a molecular weight of 350.51 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-tert-butyl-N-methylpyridine-3-sulfonamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-tert-butyl-N-methylpyridine-3-sulfonamide
PubChem CID14371973
Molecular FormulaC17H22N2O2S2
Molecular Weight350.51 g/mol
Exact Mass350.11
IUPAC Name2-benzylsulfanyl-N-tert-butyl-N-methylpyridine-3-sulfonamide
SMILESCN(C(C)(C)C)S(=O)(=O)c1cccnc1SCc1ccccc1
InChIInChI=1S/C17H22N2O2S2/c1-17(2,3)19(4)23(20,21)15-11-8-12-18-16(15)22-13-14-9-6-5-7-10-14/h5-12H,13H2,1-4H3
InChIKeyUPUUCHWJSQTNNO-UHFFFAOYSA-N
XLogP3.79
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.51
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-tert-butyl-N-methylpyridine-3-sulfonamide?
The IUPAC name of 2-benzylsulfanyl-N-tert-butyl-N-methylpyridine-3-sulfonamide (CID 14371973) is 2-benzylsulfanyl-N-tert-butyl-N-methylpyridine-3-sulfonamide.
What is the SMILES notation for 2-benzylsulfanyl-N-tert-butyl-N-methylpyridine-3-sulfonamide?
The canonical SMILES for 2-benzylsulfanyl-N-tert-butyl-N-methylpyridine-3-sulfonamide is CN(C(C)(C)C)S(=O)(=O)c1cccnc1SCc1ccccc1.
What is the InChIKey of 2-benzylsulfanyl-N-tert-butyl-N-methylpyridine-3-sulfonamide?
The InChIKey is UPUUCHWJSQTNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S2/c1-17(2,3)19(4)23(20,21)15-11-8-12-18-16(15)22-13-14-9-6-5-7-10-14/h5-12H,13H2,1-4H3.
What are the key properties of 2-benzylsulfanyl-N-tert-butyl-N-methylpyridine-3-sulfonamide?
2-benzylsulfanyl-N-tert-butyl-N-methylpyridine-3-sulfonamide has a molecular weight of 350.51 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-tert-butyl-N-methylpyridine-3-sulfonamide is sourced from PubChem (CID 14371973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).