N-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)ethanesulfonamide

C11H16N4O2S — CID 114174786

IUPACN-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)ethanesulfonamide
SMILESCNS(=O)(=O)CCNCc1c[nH]c2ncccc12
InChIInChI=1S/C11H16N4O2S/c1-12-18(16,17)6-5-13-7-9-8-15-11-10(9)3-2-4-14-11/h2-4,8,12-13H,5-7H2,1H3,(H,14,15)
InChIKeyBDSQBOCYFQISSK-UHFFFAOYSA-N
MW268.34 g/mol
LogP0.20
Rot. Bonds6

About N-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)ethanesulfonamide

N-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)ethanesulfonamide (PubChem CID 114174786) has the molecular formula C11H16N4O2S and a molecular weight of 268.34 g/mol. Its IUPAC name is N-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)ethanesulfonamide.

Molecular Properties

Compound NameN-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)ethanesulfonamide
PubChem CID114174786
Molecular FormulaC11H16N4O2S
Molecular Weight268.34 g/mol
Exact Mass268.10
IUPAC NameN-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)ethanesulfonamide
SMILESCNS(=O)(=O)CCNCc1c[nH]c2ncccc12
InChIInChI=1S/C11H16N4O2S/c1-12-18(16,17)6-5-13-7-9-8-15-11-10(9)3-2-4-14-11/h2-4,8,12-13H,5-7H2,1H3,(H,14,15)
InChIKeyBDSQBOCYFQISSK-UHFFFAOYSA-N
XLogP0.20
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 50.20
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

N-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)propanamide
CID 66414096
N-ethyl-N-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)propyl]methanesulfonamide
CID 66416628
3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine
CID 12037446
2-(1H-indol-3-yl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)ethanamine
CID 59506885
2-pyridin-3-yl-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)ethanamine
CID 66416226
N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine
CID 66416266
2-(4-methylpiperazin-1-yl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)ethanamine
CID 66414470
N-propyl-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)acetamide
CID 66414448
2-(furan-2-yl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)ethanamine
CID 66416789
tert-butyl N-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)propyl]carbamate
CID 107241138
3-imidazol-1-yl-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)propan-1-amine
CID 59506750
2-(1,2,4-oxadiazol-3-yl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)ethanamine
CID 114183344

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)ethanesulfonamide?
The IUPAC name of N-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)ethanesulfonamide (CID 114174786) is N-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)ethanesulfonamide.
What is the SMILES notation for N-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)ethanesulfonamide?
The canonical SMILES for N-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)ethanesulfonamide is CNS(=O)(=O)CCNCc1c[nH]c2ncccc12.
What is the InChIKey of N-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)ethanesulfonamide?
The InChIKey is BDSQBOCYFQISSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2S/c1-12-18(16,17)6-5-13-7-9-8-15-11-10(9)3-2-4-14-11/h2-4,8,12-13H,5-7H2,1H3,(H,14,15).
What are the key properties of N-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)ethanesulfonamide?
N-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)ethanesulfonamide has a molecular weight of 268.34 g/mol, XLogP of 0.20, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)ethanesulfonamide is sourced from PubChem (CID 114174786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).