3-(1,4-diazepan-1-ylsulfonyl)-1H-pyrrolo[2,3-b]pyridine

C12H16N4O2S — CID 61171970

IUPAC3-(1,4-diazepan-1-ylsulfonyl)-1H-pyrrolo[2,3-b]pyridine
SMILESO=S(=O)(c1c[nH]c2ncccc12)N1CCCNCC1
InChIInChI=1S/C12H16N4O2S/c17-19(18,16-7-2-4-13-6-8-16)11-9-15-12-10(11)3-1-5-14-12/h1,3,5,9,13H,2,4,6-8H2,(H,14,15)
InChIKeyLFNWYPQBKALFMI-UHFFFAOYSA-N
MW280.35 g/mol
LogP0.55
Rot. Bonds2

About 3-(1,4-diazepan-1-ylsulfonyl)-1H-pyrrolo[2,3-b]pyridine

3-(1,4-diazepan-1-ylsulfonyl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 61171970) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is 3-(1,4-diazepan-1-ylsulfonyl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-(1,4-diazepan-1-ylsulfonyl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID61171970
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Name3-(1,4-diazepan-1-ylsulfonyl)-1H-pyrrolo[2,3-b]pyridine
SMILESO=S(=O)(c1c[nH]c2ncccc12)N1CCCNCC1
InChIInChI=1S/C12H16N4O2S/c17-19(18,16-7-2-4-13-6-8-16)11-9-15-12-10(11)3-1-5-14-12/h1,3,5,9,13H,2,4,6-8H2,(H,14,15)
InChIKeyLFNWYPQBKALFMI-UHFFFAOYSA-N
XLogP0.55
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,4-diazepan-1-ylsulfonyl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-(1,4-diazepan-1-ylsulfonyl)-1H-pyrrolo[2,3-b]pyridine (CID 61171970) is 3-(1,4-diazepan-1-ylsulfonyl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-(1,4-diazepan-1-ylsulfonyl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-(1,4-diazepan-1-ylsulfonyl)-1H-pyrrolo[2,3-b]pyridine is O=S(=O)(c1c[nH]c2ncccc12)N1CCCNCC1.
What is the InChIKey of 3-(1,4-diazepan-1-ylsulfonyl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is LFNWYPQBKALFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c17-19(18,16-7-2-4-13-6-8-16)11-9-15-12-10(11)3-1-5-14-12/h1,3,5,9,13H,2,4,6-8H2,(H,14,15).
What are the key properties of 3-(1,4-diazepan-1-ylsulfonyl)-1H-pyrrolo[2,3-b]pyridine?
3-(1,4-diazepan-1-ylsulfonyl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 280.35 g/mol, XLogP of 0.55, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-diazepan-1-ylsulfonyl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 61171970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).