4-[4-(1,4-diazabicyclo[3.2.2]nonan-4-ylsulfonyl)piperidin-1-yl]-5-fluoropiperidin-3-amine

C17H32FN5O2S — CID 123917644

IUPAC4-[4-(1,4-diazabicyclo[3.2.2]nonan-4-ylsulfonyl)piperidin-1-yl]-5-fluoropiperidin-3-amine
SMILESNC1CNCC(F)C1N1CCC(S(=O)(=O)N2CCN3CCC2CC3)CC1
InChIInChI=1S/C17H32FN5O2S/c18-15-11-20-12-16(19)17(15)22-7-3-14(4-8-22)26(24,25)23-10-9-21-5-1-13(23)2-6-21/h13-17,20H,1-12,19H2
InChIKeySQNNECQFCRKHQR-UHFFFAOYSA-N
MW389.54 g/mol
LogP-0.80
Rot. Bonds3

About 4-[4-(1,4-diazabicyclo[3.2.2]nonan-4-ylsulfonyl)piperidin-1-yl]-5-fluoropiperidin-3-amine

4-[4-(1,4-diazabicyclo[3.2.2]nonan-4-ylsulfonyl)piperidin-1-yl]-5-fluoropiperidin-3-amine (PubChem CID 123917644) has the molecular formula C17H32FN5O2S and a molecular weight of 389.54 g/mol. Its IUPAC name is 4-[4-(1,4-diazabicyclo[3.2.2]nonan-4-ylsulfonyl)piperidin-1-yl]-5-fluoropiperidin-3-amine.

Molecular Properties

Compound Name4-[4-(1,4-diazabicyclo[3.2.2]nonan-4-ylsulfonyl)piperidin-1-yl]-5-fluoropiperidin-3-amine
PubChem CID123917644
Molecular FormulaC17H32FN5O2S
Molecular Weight389.54 g/mol
Exact Mass389.23
IUPAC Name4-[4-(1,4-diazabicyclo[3.2.2]nonan-4-ylsulfonyl)piperidin-1-yl]-5-fluoropiperidin-3-amine
SMILESNC1CNCC(F)C1N1CCC(S(=O)(=O)N2CCN3CCC2CC3)CC1
InChIInChI=1S/C17H32FN5O2S/c18-15-11-20-12-16(19)17(15)22-7-3-14(4-8-22)26(24,25)23-10-9-21-5-1-13(23)2-6-21/h13-17,20H,1-12,19H2
InChIKeySQNNECQFCRKHQR-UHFFFAOYSA-N
XLogP-0.80
TPSA81.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 5-0.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,4-diazabicyclo[3.2.2]nonan-4-ylsulfonyl)piperidin-1-yl]-5-fluoropiperidin-3-amine?
The IUPAC name of 4-[4-(1,4-diazabicyclo[3.2.2]nonan-4-ylsulfonyl)piperidin-1-yl]-5-fluoropiperidin-3-amine (CID 123917644) is 4-[4-(1,4-diazabicyclo[3.2.2]nonan-4-ylsulfonyl)piperidin-1-yl]-5-fluoropiperidin-3-amine.
What is the SMILES notation for 4-[4-(1,4-diazabicyclo[3.2.2]nonan-4-ylsulfonyl)piperidin-1-yl]-5-fluoropiperidin-3-amine?
The canonical SMILES for 4-[4-(1,4-diazabicyclo[3.2.2]nonan-4-ylsulfonyl)piperidin-1-yl]-5-fluoropiperidin-3-amine is NC1CNCC(F)C1N1CCC(S(=O)(=O)N2CCN3CCC2CC3)CC1.
What is the InChIKey of 4-[4-(1,4-diazabicyclo[3.2.2]nonan-4-ylsulfonyl)piperidin-1-yl]-5-fluoropiperidin-3-amine?
The InChIKey is SQNNECQFCRKHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32FN5O2S/c18-15-11-20-12-16(19)17(15)22-7-3-14(4-8-22)26(24,25)23-10-9-21-5-1-13(23)2-6-21/h13-17,20H,1-12,19H2.
What are the key properties of 4-[4-(1,4-diazabicyclo[3.2.2]nonan-4-ylsulfonyl)piperidin-1-yl]-5-fluoropiperidin-3-amine?
4-[4-(1,4-diazabicyclo[3.2.2]nonan-4-ylsulfonyl)piperidin-1-yl]-5-fluoropiperidin-3-amine has a molecular weight of 389.54 g/mol, XLogP of -0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,4-diazabicyclo[3.2.2]nonan-4-ylsulfonyl)piperidin-1-yl]-5-fluoropiperidin-3-amine is sourced from PubChem (CID 123917644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).