N-(2-aminoethyl)-4-[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide

C16H18N4O3S — CID 24985287

IUPACN-(2-aminoethyl)-4-[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide
SMILESNCCNS(=O)(=O)c1ccc(-c2ccnc3[nH]c(CO)cc23)cc1
InChIInChI=1S/C16H18N4O3S/c17-6-8-19-24(22,23)13-3-1-11(2-4-13)14-5-7-18-16-15(14)9-12(10-21)20-16/h1-5,7,9,19,21H,6,8,10,17H2,(H,18,20)
InChIKeyNBZUZRDDDVKNPT-UHFFFAOYSA-N
MW346.41 g/mol
LogP0.96
Rot. Bonds6

About N-(2-aminoethyl)-4-[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide

N-(2-aminoethyl)-4-[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide (PubChem CID 24985287) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is N-(2-aminoethyl)-4-[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-4-[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide
PubChem CID24985287
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC NameN-(2-aminoethyl)-4-[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide
SMILESNCCNS(=O)(=O)c1ccc(-c2ccnc3[nH]c(CO)cc23)cc1
InChIInChI=1S/C16H18N4O3S/c17-6-8-19-24(22,23)13-3-1-11(2-4-13)14-5-7-18-16-15(14)9-12(10-21)20-16/h1-5,7,9,19,21H,6,8,10,17H2,(H,18,20)
InChIKeyNBZUZRDDDVKNPT-UHFFFAOYSA-N
XLogP0.96
TPSA121.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 50.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-4-[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide?
The IUPAC name of N-(2-aminoethyl)-4-[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide (CID 24985287) is N-(2-aminoethyl)-4-[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide.
What is the SMILES notation for N-(2-aminoethyl)-4-[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide?
The canonical SMILES for N-(2-aminoethyl)-4-[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide is NCCNS(=O)(=O)c1ccc(-c2ccnc3[nH]c(CO)cc23)cc1.
What is the InChIKey of N-(2-aminoethyl)-4-[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide?
The InChIKey is NBZUZRDDDVKNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3S/c17-6-8-19-24(22,23)13-3-1-11(2-4-13)14-5-7-18-16-15(14)9-12(10-21)20-16/h1-5,7,9,19,21H,6,8,10,17H2,(H,18,20).
What are the key properties of N-(2-aminoethyl)-4-[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide?
N-(2-aminoethyl)-4-[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide has a molecular weight of 346.41 g/mol, XLogP of 0.96, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-4-[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide is sourced from PubChem (CID 24985287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).