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

C18H21FN4O4S — CID 143647016

IUPACN-(2-aminoethyl)-4-[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;ethenyl hypofluorite
SMILESC=COF.NCCNS(=O)(=O)c1ccc(-c2ccnc3[nH]c(CO)cc23)cc1
InChIInChI=1S/C16H18N4O3S.C2H3FO/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;1-2-4-3/h1-5,7,9,19,21H,6,8,10,17H2,(H,18,20);2H,1H2
InChIKeyUMGLKVZTPNOIJW-UHFFFAOYSA-N
MW408.46 g/mol
LogP1.99
Rot. Bonds7

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

N-(2-aminoethyl)-4-[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;ethenyl hypofluorite (PubChem CID 143647016) has the molecular formula C18H21FN4O4S and a molecular weight of 408.46 g/mol. Its IUPAC name is N-(2-aminoethyl)-4-[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;ethenyl hypofluorite.

Molecular Properties

Compound NameN-(2-aminoethyl)-4-[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;ethenyl hypofluorite
PubChem CID143647016
Molecular FormulaC18H21FN4O4S
Molecular Weight408.46 g/mol
Exact Mass408.13
IUPAC NameN-(2-aminoethyl)-4-[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;ethenyl hypofluorite
SMILESC=COF.NCCNS(=O)(=O)c1ccc(-c2ccnc3[nH]c(CO)cc23)cc1
InChIInChI=1S/C16H18N4O3S.C2H3FO/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;1-2-4-3/h1-5,7,9,19,21H,6,8,10,17H2,(H,18,20);2H,1H2
InChIKeyUMGLKVZTPNOIJW-UHFFFAOYSA-N
XLogP1.99
TPSA130.33 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[6-(4-methylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
CID 162644804
N-(2-aminoethyl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 24983829
N-(2-hydroxy-2-methylpropyl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 24984297
N-(2-hydroxyethyl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 24984774
4-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-(2-hydroxyethyl)benzenesulfonamide
CID 24984940
4-(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-(2-hydroxyethyl)benzenesulfonamide
CID 24985115
N-(2-hydroxyethyl)-N-methyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 42630578
4-(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide
CID 59744353
4-(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide
CID 59744382
N-[(1S)-2-Hydroxy-1-methylethyl]-4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide
CID 59744412
N-(2-hydroxyethyl)-4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide
CID 59744546
N-(2-hydroxyethyl)-4-(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 59744560

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-4-[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;ethenyl hypofluorite?
The IUPAC name of N-(2-aminoethyl)-4-[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;ethenyl hypofluorite (CID 143647016) is N-(2-aminoethyl)-4-[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;ethenyl hypofluorite.
What is the SMILES notation for N-(2-aminoethyl)-4-[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;ethenyl hypofluorite?
The canonical SMILES for N-(2-aminoethyl)-4-[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;ethenyl hypofluorite is C=COF.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;ethenyl hypofluorite?
The InChIKey is UMGLKVZTPNOIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3S.C2H3FO/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;1-2-4-3/h1-5,7,9,19,21H,6,8,10,17H2,(H,18,20);2H,1H2.
What are the key properties of N-(2-aminoethyl)-4-[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;ethenyl hypofluorite?
N-(2-aminoethyl)-4-[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;ethenyl hypofluorite has a molecular weight of 408.46 g/mol, XLogP of 1.99, 7 rotatable bonds, 4 hydrogen bond donors, and 6 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;ethenyl hypofluorite is sourced from PubChem (CID 143647016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).