N-ethyl-N-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)propyl]methanesulfonamide

C14H22N4O2S — CID 66416628

IUPACN-ethyl-N-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)propyl]methanesulfonamide
SMILESCCN(CCCNCc1c[nH]c2ncccc12)S(C)(=O)=O
InChIInChI=1S/C14H22N4O2S/c1-3-18(21(2,19)20)9-5-7-15-10-12-11-17-14-13(12)6-4-8-16-14/h4,6,8,11,15H,3,5,7,9-10H2,1-2H3,(H,16,17)
InChIKeyMHXTZYQLGALLLJ-UHFFFAOYSA-N
MW310.42 g/mol
LogP1.32
Rot. Bonds8

About N-ethyl-N-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)propyl]methanesulfonamide

N-ethyl-N-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)propyl]methanesulfonamide (PubChem CID 66416628) has the molecular formula C14H22N4O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is N-ethyl-N-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)propyl]methanesulfonamide.

Molecular Properties

Compound NameN-ethyl-N-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)propyl]methanesulfonamide
PubChem CID66416628
Molecular FormulaC14H22N4O2S
Molecular Weight310.42 g/mol
Exact Mass310.15
IUPAC NameN-ethyl-N-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)propyl]methanesulfonamide
SMILESCCN(CCCNCc1c[nH]c2ncccc12)S(C)(=O)=O
InChIInChI=1S/C14H22N4O2S/c1-3-18(21(2,19)20)9-5-7-15-10-12-11-17-14-13(12)6-4-8-16-14/h4,6,8,11,15H,3,5,7,9-10H2,1-2H3,(H,16,17)
InChIKeyMHXTZYQLGALLLJ-UHFFFAOYSA-N
XLogP1.32
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)propyl]methanesulfonamide?
The IUPAC name of N-ethyl-N-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)propyl]methanesulfonamide (CID 66416628) is N-ethyl-N-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)propyl]methanesulfonamide.
What is the SMILES notation for N-ethyl-N-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)propyl]methanesulfonamide?
The canonical SMILES for N-ethyl-N-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)propyl]methanesulfonamide is CCN(CCCNCc1c[nH]c2ncccc12)S(C)(=O)=O.
What is the InChIKey of N-ethyl-N-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)propyl]methanesulfonamide?
The InChIKey is MHXTZYQLGALLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2S/c1-3-18(21(2,19)20)9-5-7-15-10-12-11-17-14-13(12)6-4-8-16-14/h4,6,8,11,15H,3,5,7,9-10H2,1-2H3,(H,16,17).
What are the key properties of N-ethyl-N-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)propyl]methanesulfonamide?
N-ethyl-N-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)propyl]methanesulfonamide has a molecular weight of 310.42 g/mol, XLogP of 1.32, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)propyl]methanesulfonamide is sourced from PubChem (CID 66416628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).