2-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzenesulfonamide

C19H20N4O4S — CID 58899100

IUPAC2-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzenesulfonamide
SMILESCc1ncc(CNc2ccc(-c3ccccc3S(N)(=O)=O)cn2)c(CO)c1O
InChIInChI=1S/C19H20N4O4S/c1-12-19(25)16(11-24)14(9-21-12)10-23-18-7-6-13(8-22-18)15-4-2-3-5-17(15)28(20,26)27/h2-9,24-25H,10-11H2,1H3,(H,22,23)(H2,20,26,27)
InChIKeyNEHIOLAGSUSRQF-UHFFFAOYSA-N
MW400.46 g/mol
LogP1.91
Rot. Bonds6

About 2-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzenesulfonamide

2-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzenesulfonamide (PubChem CID 58899100) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is 2-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name2-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzenesulfonamide
PubChem CID58899100
Molecular FormulaC19H20N4O4S
Molecular Weight400.46 g/mol
Exact Mass400.12
IUPAC Name2-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzenesulfonamide
SMILESCc1ncc(CNc2ccc(-c3ccccc3S(N)(=O)=O)cn2)c(CO)c1O
InChIInChI=1S/C19H20N4O4S/c1-12-19(25)16(11-24)14(9-21-12)10-23-18-7-6-13(8-22-18)15-4-2-3-5-17(15)28(20,26)27/h2-9,24-25H,10-11H2,1H3,(H,22,23)(H2,20,26,27)
InChIKeyNEHIOLAGSUSRQF-UHFFFAOYSA-N
XLogP1.91
TPSA138.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-tert-butyl-2-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzenesulfonamide;N-tert-butyl-2-[6-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylamino]-3-pyridinyl]benzenesulfonamide
CID 159294148
[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylthiourea
CID 3034970
4-[[5-[[[5-(4-carbamimidoylphenyl)-2-pyridinyl]amino]methyl]-4-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide;methane
CID 143226423
N-[6-[(2-methylphenyl)methylamino]-3-pyridinyl]methanesulfonamide
CID 113011606
4-(methanesulfonamido)-N-(5-methyl-2-pyridinyl)-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]benzamide
CID 59676755
3-tert-butyl-2-[6-[[3-[(3-cyanophenyl)methoxy]-2-(hydroxymethyl)-4-methylphenyl]methylamino]-3-pyridinyl]benzenesulfonamide
CID 68967111
4-[[(6-fluoro-2-pyridinyl)amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 116812929
N'-(5-bromo-2-pyridinyl)-N-[4-(2-sulfamoylphenyl)phenyl]but-2-enediamide
CID 73460739
4-(hydroxymethyl)-2-methyl-5-(pyridin-1-ium-1-ylmethyl)pyridin-3-ol
CID 2776820
4-[(dimethylsulfamoylamino)methyl]-3-hydroxy-5-(hydroxymethyl)-2-methylpyridine
CID 5220876
trans-(1R,2R)-2-N-[(4-methylphenyl)methyl]-1-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide
CID 10413839
3-carbamimidoyl-N-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]benzamide
CID 58636699

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 2-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzenesulfonamide (CID 58899100) is 2-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 2-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 2-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzenesulfonamide is Cc1ncc(CNc2ccc(-c3ccccc3S(N)(=O)=O)cn2)c(CO)c1O.
What is the InChIKey of 2-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzenesulfonamide?
The InChIKey is NEHIOLAGSUSRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S/c1-12-19(25)16(11-24)14(9-21-12)10-23-18-7-6-13(8-22-18)15-4-2-3-5-17(15)28(20,26)27/h2-9,24-25H,10-11H2,1H3,(H,22,23)(H2,20,26,27).
What are the key properties of 2-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzenesulfonamide?
2-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzenesulfonamide has a molecular weight of 400.46 g/mol, XLogP of 1.91, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 58899100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).