2-[1-ethylsulfonyl-3-[4-[[(1R,2R)-2-methylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile

C16H28N4O2S — CID 129100829

IUPAC2-[1-ethylsulfonyl-3-[4-[[(1R,2R)-2-methylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile
SMILESCCS(=O)(=O)N1CC(CC#N)(N2CCC(N[C@@H]3C[C@H]3C)CC2)C1
InChIInChI=1S/C16H28N4O2S/c1-3-23(21,22)20-11-16(12-20,6-7-17)19-8-4-14(5-9-19)18-15-10-13(15)2/h13-15,18H,3-6,8-12H2,1-2H3/t13-,15-/m1/s1
InChIKeyYJMSZAFVQVDZEP-UKRRQHHQSA-N
MW340.49 g/mol
LogP0.77
Rot. Bonds6

About 2-[1-ethylsulfonyl-3-[4-[[(1R,2R)-2-methylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile

2-[1-ethylsulfonyl-3-[4-[[(1R,2R)-2-methylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 129100829) has the molecular formula C16H28N4O2S and a molecular weight of 340.49 g/mol. Its IUPAC name is 2-[1-ethylsulfonyl-3-[4-[[(1R,2R)-2-methylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-ethylsulfonyl-3-[4-[[(1R,2R)-2-methylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile
PubChem CID129100829
Molecular FormulaC16H28N4O2S
Molecular Weight340.49 g/mol
Exact Mass340.19
IUPAC Name2-[1-ethylsulfonyl-3-[4-[[(1R,2R)-2-methylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile
SMILESCCS(=O)(=O)N1CC(CC#N)(N2CCC(N[C@@H]3C[C@H]3C)CC2)C1
InChIInChI=1S/C16H28N4O2S/c1-3-23(21,22)20-11-16(12-20,6-7-17)19-8-4-14(5-9-19)18-15-10-13(15)2/h13-15,18H,3-6,8-12H2,1-2H3/t13-,15-/m1/s1
InChIKeyYJMSZAFVQVDZEP-UKRRQHHQSA-N
XLogP0.77
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-ethylsulfonyl-3-[4-[[(1R,2R)-2-methylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-ethylsulfonyl-3-[4-[[(1R,2R)-2-methylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile (CID 129100829) is 2-[1-ethylsulfonyl-3-[4-[[(1R,2R)-2-methylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-ethylsulfonyl-3-[4-[[(1R,2R)-2-methylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-ethylsulfonyl-3-[4-[[(1R,2R)-2-methylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile is CCS(=O)(=O)N1CC(CC#N)(N2CCC(N[C@@H]3C[C@H]3C)CC2)C1.
What is the InChIKey of 2-[1-ethylsulfonyl-3-[4-[[(1R,2R)-2-methylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is YJMSZAFVQVDZEP-UKRRQHHQSA-N. The full InChI is InChI=1S/C16H28N4O2S/c1-3-23(21,22)20-11-16(12-20,6-7-17)19-8-4-14(5-9-19)18-15-10-13(15)2/h13-15,18H,3-6,8-12H2,1-2H3/t13-,15-/m1/s1.
What are the key properties of 2-[1-ethylsulfonyl-3-[4-[[(1R,2R)-2-methylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?
2-[1-ethylsulfonyl-3-[4-[[(1R,2R)-2-methylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 340.49 g/mol, XLogP of 0.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-ethylsulfonyl-3-[4-[[(1R,2R)-2-methylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 129100829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).