2-[4-[[2-(methylamino)-3-pyridinyl]sulfonyl]-1,4-diazepan-1-yl]ethanol

C13H22N4O3S — CID 107226271

IUPAC2-[4-[[2-(methylamino)-3-pyridinyl]sulfonyl]-1,4-diazepan-1-yl]ethanol
SMILESCNc1ncccc1S(=O)(=O)N1CCCN(CCO)CC1
InChIInChI=1S/C13H22N4O3S/c1-14-13-12(4-2-5-15-13)21(19,20)17-7-3-6-16(8-9-17)10-11-18/h2,4-5,18H,3,6-11H2,1H3,(H,14,15)
InChIKeyGQQWGWPKSJGAGK-UHFFFAOYSA-N
MW314.41 g/mol
LogP-0.19
Rot. Bonds5

About 2-[4-[[2-(methylamino)-3-pyridinyl]sulfonyl]-1,4-diazepan-1-yl]ethanol

2-[4-[[2-(methylamino)-3-pyridinyl]sulfonyl]-1,4-diazepan-1-yl]ethanol (PubChem CID 107226271) has the molecular formula C13H22N4O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-[4-[[2-(methylamino)-3-pyridinyl]sulfonyl]-1,4-diazepan-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[[2-(methylamino)-3-pyridinyl]sulfonyl]-1,4-diazepan-1-yl]ethanol
PubChem CID107226271
Molecular FormulaC13H22N4O3S
Molecular Weight314.41 g/mol
Exact Mass314.14
IUPAC Name2-[4-[[2-(methylamino)-3-pyridinyl]sulfonyl]-1,4-diazepan-1-yl]ethanol
SMILESCNc1ncccc1S(=O)(=O)N1CCCN(CCO)CC1
InChIInChI=1S/C13H22N4O3S/c1-14-13-12(4-2-5-15-13)21(19,20)17-7-3-6-16(8-9-17)10-11-18/h2,4-5,18H,3,6-11H2,1H3,(H,14,15)
InChIKeyGQQWGWPKSJGAGK-UHFFFAOYSA-N
XLogP-0.19
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(methylamino)-3-pyridinyl]sulfonyl]-1,4-diazepan-1-yl]ethanol?
The IUPAC name of 2-[4-[[2-(methylamino)-3-pyridinyl]sulfonyl]-1,4-diazepan-1-yl]ethanol (CID 107226271) is 2-[4-[[2-(methylamino)-3-pyridinyl]sulfonyl]-1,4-diazepan-1-yl]ethanol.
What is the SMILES notation for 2-[4-[[2-(methylamino)-3-pyridinyl]sulfonyl]-1,4-diazepan-1-yl]ethanol?
The canonical SMILES for 2-[4-[[2-(methylamino)-3-pyridinyl]sulfonyl]-1,4-diazepan-1-yl]ethanol is CNc1ncccc1S(=O)(=O)N1CCCN(CCO)CC1.
What is the InChIKey of 2-[4-[[2-(methylamino)-3-pyridinyl]sulfonyl]-1,4-diazepan-1-yl]ethanol?
The InChIKey is GQQWGWPKSJGAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3S/c1-14-13-12(4-2-5-15-13)21(19,20)17-7-3-6-16(8-9-17)10-11-18/h2,4-5,18H,3,6-11H2,1H3,(H,14,15).
What are the key properties of 2-[4-[[2-(methylamino)-3-pyridinyl]sulfonyl]-1,4-diazepan-1-yl]ethanol?
2-[4-[[2-(methylamino)-3-pyridinyl]sulfonyl]-1,4-diazepan-1-yl]ethanol has a molecular weight of 314.41 g/mol, XLogP of -0.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(methylamino)-3-pyridinyl]sulfonyl]-1,4-diazepan-1-yl]ethanol is sourced from PubChem (CID 107226271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).