6-[3-(dimethylamino)-3-methylpyrrolidin-1-yl]-N-[[3-(hydroxymethyl)phenyl]methyl]pyridine-2-sulfonamide

C20H28N4O3S — CID 166401886

IUPAC6-[3-(dimethylamino)-3-methylpyrrolidin-1-yl]-N-[[3-(hydroxymethyl)phenyl]methyl]pyridine-2-sulfonamide
SMILESCN(C)C1(C)CCN(c2cccc(S(=O)(=O)NCc3cccc(CO)c3)n2)C1
InChIInChI=1S/C20H28N4O3S/c1-20(23(2)3)10-11-24(15-20)18-8-5-9-19(22-18)28(26,27)21-13-16-6-4-7-17(12-16)14-25/h4-9,12,21,25H,10-11,13-15H2,1-3H3
InChIKeyPRJHWKRANJYYGY-UHFFFAOYSA-N
MW404.54 g/mol
LogP1.58
Rot. Bonds7

About 6-[3-(dimethylamino)-3-methylpyrrolidin-1-yl]-N-[[3-(hydroxymethyl)phenyl]methyl]pyridine-2-sulfonamide

6-[3-(dimethylamino)-3-methylpyrrolidin-1-yl]-N-[[3-(hydroxymethyl)phenyl]methyl]pyridine-2-sulfonamide (PubChem CID 166401886) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is 6-[3-(dimethylamino)-3-methylpyrrolidin-1-yl]-N-[[3-(hydroxymethyl)phenyl]methyl]pyridine-2-sulfonamide.

Molecular Properties

Compound Name6-[3-(dimethylamino)-3-methylpyrrolidin-1-yl]-N-[[3-(hydroxymethyl)phenyl]methyl]pyridine-2-sulfonamide
PubChem CID166401886
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC Name6-[3-(dimethylamino)-3-methylpyrrolidin-1-yl]-N-[[3-(hydroxymethyl)phenyl]methyl]pyridine-2-sulfonamide
SMILESCN(C)C1(C)CCN(c2cccc(S(=O)(=O)NCc3cccc(CO)c3)n2)C1
InChIInChI=1S/C20H28N4O3S/c1-20(23(2)3)10-11-24(15-20)18-8-5-9-19(22-18)28(26,27)21-13-16-6-4-7-17(12-16)14-25/h4-9,12,21,25H,10-11,13-15H2,1-3H3
InChIKeyPRJHWKRANJYYGY-UHFFFAOYSA-N
XLogP1.58
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(dimethylamino)-3-methylpyrrolidin-1-yl]-N-[[3-(hydroxymethyl)phenyl]methyl]pyridine-2-sulfonamide?
The IUPAC name of 6-[3-(dimethylamino)-3-methylpyrrolidin-1-yl]-N-[[3-(hydroxymethyl)phenyl]methyl]pyridine-2-sulfonamide (CID 166401886) is 6-[3-(dimethylamino)-3-methylpyrrolidin-1-yl]-N-[[3-(hydroxymethyl)phenyl]methyl]pyridine-2-sulfonamide.
What is the SMILES notation for 6-[3-(dimethylamino)-3-methylpyrrolidin-1-yl]-N-[[3-(hydroxymethyl)phenyl]methyl]pyridine-2-sulfonamide?
The canonical SMILES for 6-[3-(dimethylamino)-3-methylpyrrolidin-1-yl]-N-[[3-(hydroxymethyl)phenyl]methyl]pyridine-2-sulfonamide is CN(C)C1(C)CCN(c2cccc(S(=O)(=O)NCc3cccc(CO)c3)n2)C1.
What is the InChIKey of 6-[3-(dimethylamino)-3-methylpyrrolidin-1-yl]-N-[[3-(hydroxymethyl)phenyl]methyl]pyridine-2-sulfonamide?
The InChIKey is PRJHWKRANJYYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-20(23(2)3)10-11-24(15-20)18-8-5-9-19(22-18)28(26,27)21-13-16-6-4-7-17(12-16)14-25/h4-9,12,21,25H,10-11,13-15H2,1-3H3.
What are the key properties of 6-[3-(dimethylamino)-3-methylpyrrolidin-1-yl]-N-[[3-(hydroxymethyl)phenyl]methyl]pyridine-2-sulfonamide?
6-[3-(dimethylamino)-3-methylpyrrolidin-1-yl]-N-[[3-(hydroxymethyl)phenyl]methyl]pyridine-2-sulfonamide has a molecular weight of 404.54 g/mol, XLogP of 1.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(dimethylamino)-3-methylpyrrolidin-1-yl]-N-[[3-(hydroxymethyl)phenyl]methyl]pyridine-2-sulfonamide is sourced from PubChem (CID 166401886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).