2-[1-ethylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]-N,N-dimethylacetamide

C23H36N4O3S — CID 118297892

IUPAC2-[1-ethylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]-N,N-dimethylacetamide
SMILESCCS(=O)(=O)N1CC(CC(=O)N(C)C)(N2CCC(N[C@@H]3CC3c3ccccc3)CC2)C1
InChIInChI=1S/C23H36N4O3S/c1-4-31(29,30)27-16-23(17-27,15-22(28)25(2)3)26-12-10-19(11-13-26)24-21-14-20(21)18-8-6-5-7-9-18/h5-9,19-21,24H,4,10-17H2,1-3H3/t20?,21-/m1/s1
InChIKeyOSXJNKWWLVSYHK-BPGUCPLFSA-N
MW448.63 g/mol
LogP1.48
Rot. Bonds8

About 2-[1-ethylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]-N,N-dimethylacetamide

2-[1-ethylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]-N,N-dimethylacetamide (PubChem CID 118297892) has the molecular formula C23H36N4O3S and a molecular weight of 448.63 g/mol. Its IUPAC name is 2-[1-ethylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[1-ethylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]-N,N-dimethylacetamide
PubChem CID118297892
Molecular FormulaC23H36N4O3S
Molecular Weight448.63 g/mol
Exact Mass448.25
IUPAC Name2-[1-ethylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]-N,N-dimethylacetamide
SMILESCCS(=O)(=O)N1CC(CC(=O)N(C)C)(N2CCC(N[C@@H]3CC3c3ccccc3)CC2)C1
InChIInChI=1S/C23H36N4O3S/c1-4-31(29,30)27-16-23(17-27,15-22(28)25(2)3)26-12-10-19(11-13-26)24-21-14-20(21)18-8-6-5-7-9-18/h5-9,19-21,24H,4,10-17H2,1-3H3/t20?,21-/m1/s1
InChIKeyOSXJNKWWLVSYHK-BPGUCPLFSA-N
XLogP1.48
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.63
LogP ≤ 51.48
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)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[1-ethylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]-N,N-dimethylacetamide (CID 118297892) is 2-[1-ethylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[1-ethylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[1-ethylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]-N,N-dimethylacetamide is CCS(=O)(=O)N1CC(CC(=O)N(C)C)(N2CCC(N[C@@H]3CC3c3ccccc3)CC2)C1.
What is the InChIKey of 2-[1-ethylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]-N,N-dimethylacetamide?
The InChIKey is OSXJNKWWLVSYHK-BPGUCPLFSA-N. The full InChI is InChI=1S/C23H36N4O3S/c1-4-31(29,30)27-16-23(17-27,15-22(28)25(2)3)26-12-10-19(11-13-26)24-21-14-20(21)18-8-6-5-7-9-18/h5-9,19-21,24H,4,10-17H2,1-3H3/t20?,21-/m1/s1.
What are the key properties of 2-[1-ethylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]-N,N-dimethylacetamide?
2-[1-ethylsulfonyl-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]-N,N-dimethylacetamide has a molecular weight of 448.63 g/mol, XLogP of 1.48, 8 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)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 118297892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).