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

C16H18N4O2S — CID 44591531

IUPACN-[2-(methylamino)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
SMILESCNCCNS(=O)(=O)c1ccc(-c2ccnc3[nH]ccc23)cc1
InChIInChI=1S/C16H18N4O2S/c1-17-10-11-20-23(21,22)13-4-2-12(3-5-13)14-6-8-18-16-15(14)7-9-19-16/h2-9,17,20H,10-11H2,1H3,(H,18,19)
InChIKeyLDGNCLMLMHSOCB-UHFFFAOYSA-N
MW330.41 g/mol
LogP1.73
Rot. Bonds6

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

N-[2-(methylamino)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide (PubChem CID 44591531) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is N-[2-(methylamino)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(methylamino)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
PubChem CID44591531
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC NameN-[2-(methylamino)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
SMILESCNCCNS(=O)(=O)c1ccc(-c2ccnc3[nH]ccc23)cc1
InChIInChI=1S/C16H18N4O2S/c1-17-10-11-20-23(21,22)13-4-2-12(3-5-13)14-6-8-18-16-15(14)7-9-19-16/h2-9,17,20H,10-11H2,1H3,(H,18,19)
InChIKeyLDGNCLMLMHSOCB-UHFFFAOYSA-N
XLogP1.73
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylamino]ethyl]benzenesulfonamide
CID 23648917
N-[3-[2-(dimethylamino)ethoxy]propyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 23648916
N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]benzenesulfonamide
CID 172686672
4-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 57482994
4-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 66827127
N-[(3S)-oxolan-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 23649025
4-methyl-N-[2-(methylamino)ethyl]benzenesulfonamide
CID 12673073
N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]acetamide
CID 11999608
N-dodecyl-4-[7-[4-(dodecylsulfamoyl)phenyl]-1,10-phenanthrolin-4-yl]benzenesulfonamide
CID 11983195
4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzoic acid
CID 69192349
N-ethyl-2-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]acetamide
CID 56893507
1-ethyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]urea
CID 175807775

Frequently Asked Questions

What is the IUPAC name of N-[2-(methylamino)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide?
The IUPAC name of N-[2-(methylamino)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide (CID 44591531) is N-[2-(methylamino)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide.
What is the SMILES notation for N-[2-(methylamino)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide?
The canonical SMILES for N-[2-(methylamino)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide is CNCCNS(=O)(=O)c1ccc(-c2ccnc3[nH]ccc23)cc1.
What is the InChIKey of N-[2-(methylamino)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide?
The InChIKey is LDGNCLMLMHSOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S/c1-17-10-11-20-23(21,22)13-4-2-12(3-5-13)14-6-8-18-16-15(14)7-9-19-16/h2-9,17,20H,10-11H2,1H3,(H,18,19).
What are the key properties of N-[2-(methylamino)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide?
N-[2-(methylamino)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide has a molecular weight of 330.41 g/mol, XLogP of 1.73, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(methylamino)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide is sourced from PubChem (CID 44591531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).