6-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-N,N-dimethylpyridine-3-sulfonamide

C19H26N2O3S2 — CID 24530942

IUPAC6-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-N,N-dimethylpyridine-3-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(SCC(=O)C23CC4CC(CC(C4)C2)C3)nc1
InChIInChI=1S/C19H26N2O3S2/c1-21(2)26(23,24)16-3-4-18(20-11-16)25-12-17(22)19-8-13-5-14(9-19)7-15(6-13)10-19/h3-4,11,13-15H,5-10,12H2,1-2H3
InChIKeyJBNGTWKRYJGQQK-UHFFFAOYSA-N
MW394.56 g/mol
LogP3.21
Rot. Bonds6

About 6-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-N,N-dimethylpyridine-3-sulfonamide

6-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-N,N-dimethylpyridine-3-sulfonamide (PubChem CID 24530942) has the molecular formula C19H26N2O3S2 and a molecular weight of 394.56 g/mol. Its IUPAC name is 6-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-N,N-dimethylpyridine-3-sulfonamide.

Molecular Properties

Compound Name6-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-N,N-dimethylpyridine-3-sulfonamide
PubChem CID24530942
Molecular FormulaC19H26N2O3S2
Molecular Weight394.56 g/mol
Exact Mass394.14
IUPAC Name6-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-N,N-dimethylpyridine-3-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(SCC(=O)C23CC4CC(CC(C4)C2)C3)nc1
InChIInChI=1S/C19H26N2O3S2/c1-21(2)26(23,24)16-3-4-18(20-11-16)25-12-17(22)19-8-13-5-14(9-19)7-15(6-13)10-19/h3-4,11,13-15H,5-10,12H2,1-2H3
InChIKeyJBNGTWKRYJGQQK-UHFFFAOYSA-N
XLogP3.21
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-N,N-dimethylpyridine-3-sulfonamide?
The IUPAC name of 6-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-N,N-dimethylpyridine-3-sulfonamide (CID 24530942) is 6-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-N,N-dimethylpyridine-3-sulfonamide.
What is the SMILES notation for 6-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-N,N-dimethylpyridine-3-sulfonamide?
The canonical SMILES for 6-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-N,N-dimethylpyridine-3-sulfonamide is CN(C)S(=O)(=O)c1ccc(SCC(=O)C23CC4CC(CC(C4)C2)C3)nc1.
What is the InChIKey of 6-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-N,N-dimethylpyridine-3-sulfonamide?
The InChIKey is JBNGTWKRYJGQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3S2/c1-21(2)26(23,24)16-3-4-18(20-11-16)25-12-17(22)19-8-13-5-14(9-19)7-15(6-13)10-19/h3-4,11,13-15H,5-10,12H2,1-2H3.
What are the key properties of 6-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-N,N-dimethylpyridine-3-sulfonamide?
6-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-N,N-dimethylpyridine-3-sulfonamide has a molecular weight of 394.56 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-N,N-dimethylpyridine-3-sulfonamide is sourced from PubChem (CID 24530942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).