(4R)-2-ethyl-4-phenyl-9-pyrrolidin-1-ylsulfonyl-2,9-diazaspiro[5.5]undecane

C21H33N3O2S — CID 97444913

IUPAC(4R)-2-ethyl-4-phenyl-9-pyrrolidin-1-ylsulfonyl-2,9-diazaspiro[5.5]undecane
SMILESCCN1C[C@@H](c2ccccc2)CC2(CCN(S(=O)(=O)N3CCCC3)CC2)C1
InChIInChI=1S/C21H33N3O2S/c1-2-22-17-20(19-8-4-3-5-9-19)16-21(18-22)10-14-24(15-11-21)27(25,26)23-12-6-7-13-23/h3-5,8-9,20H,2,6-7,10-18H2,1H3/t20-/m0/s1
InChIKeyNXYZIXKVKUHZDY-FQEVSTJZSA-N
MW391.58 g/mol
LogP2.92
Rot. Bonds4

About (4R)-2-ethyl-4-phenyl-9-pyrrolidin-1-ylsulfonyl-2,9-diazaspiro[5.5]undecane

(4R)-2-ethyl-4-phenyl-9-pyrrolidin-1-ylsulfonyl-2,9-diazaspiro[5.5]undecane (PubChem CID 97444913) has the molecular formula C21H33N3O2S and a molecular weight of 391.58 g/mol. Its IUPAC name is (4R)-2-ethyl-4-phenyl-9-pyrrolidin-1-ylsulfonyl-2,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name(4R)-2-ethyl-4-phenyl-9-pyrrolidin-1-ylsulfonyl-2,9-diazaspiro[5.5]undecane
PubChem CID97444913
Molecular FormulaC21H33N3O2S
Molecular Weight391.58 g/mol
Exact Mass391.23
IUPAC Name(4R)-2-ethyl-4-phenyl-9-pyrrolidin-1-ylsulfonyl-2,9-diazaspiro[5.5]undecane
SMILESCCN1C[C@@H](c2ccccc2)CC2(CCN(S(=O)(=O)N3CCCC3)CC2)C1
InChIInChI=1S/C21H33N3O2S/c1-2-22-17-20(19-8-4-3-5-9-19)16-21(18-22)10-14-24(15-11-21)27(25,26)23-12-6-7-13-23/h3-5,8-9,20H,2,6-7,10-18H2,1H3/t20-/m0/s1
InChIKeyNXYZIXKVKUHZDY-FQEVSTJZSA-N
XLogP2.92
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.58
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R)-2-ethyl-4-phenyl-9-pyrrolidin-1-ylsulfonyl-2,9-diazaspiro[5.5]undecane?
The IUPAC name of (4R)-2-ethyl-4-phenyl-9-pyrrolidin-1-ylsulfonyl-2,9-diazaspiro[5.5]undecane (CID 97444913) is (4R)-2-ethyl-4-phenyl-9-pyrrolidin-1-ylsulfonyl-2,9-diazaspiro[5.5]undecane.
What is the SMILES notation for (4R)-2-ethyl-4-phenyl-9-pyrrolidin-1-ylsulfonyl-2,9-diazaspiro[5.5]undecane?
The canonical SMILES for (4R)-2-ethyl-4-phenyl-9-pyrrolidin-1-ylsulfonyl-2,9-diazaspiro[5.5]undecane is CCN1C[C@@H](c2ccccc2)CC2(CCN(S(=O)(=O)N3CCCC3)CC2)C1.
What is the InChIKey of (4R)-2-ethyl-4-phenyl-9-pyrrolidin-1-ylsulfonyl-2,9-diazaspiro[5.5]undecane?
The InChIKey is NXYZIXKVKUHZDY-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H33N3O2S/c1-2-22-17-20(19-8-4-3-5-9-19)16-21(18-22)10-14-24(15-11-21)27(25,26)23-12-6-7-13-23/h3-5,8-9,20H,2,6-7,10-18H2,1H3/t20-/m0/s1.
What are the key properties of (4R)-2-ethyl-4-phenyl-9-pyrrolidin-1-ylsulfonyl-2,9-diazaspiro[5.5]undecane?
(4R)-2-ethyl-4-phenyl-9-pyrrolidin-1-ylsulfonyl-2,9-diazaspiro[5.5]undecane has a molecular weight of 391.58 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-ethyl-4-phenyl-9-pyrrolidin-1-ylsulfonyl-2,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 97444913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).