7-(azepan-1-ylsulfonyl)-2-(2-phenylethyl)-2,7-diazaspiro[4.4]nonan-1-one

C21H31N3O3S — CID 176506123

IUPAC7-(azepan-1-ylsulfonyl)-2-(2-phenylethyl)-2,7-diazaspiro[4.4]nonan-1-one
SMILESO=C1N(CCc2ccccc2)CCC12CCN(S(=O)(=O)N1CCCCCC1)C2
InChIInChI=1S/C21H31N3O3S/c25-20-21(11-16-22(20)15-10-19-8-4-3-5-9-19)12-17-24(18-21)28(26,27)23-13-6-1-2-7-14-23/h3-5,8-9H,1-2,6-7,10-18H2
InChIKeyMVUOBQBALYWSRU-UHFFFAOYSA-N
MW405.56 g/mol
LogP2.27
Rot. Bonds5

About 7-(azepan-1-ylsulfonyl)-2-(2-phenylethyl)-2,7-diazaspiro[4.4]nonan-1-one

7-(azepan-1-ylsulfonyl)-2-(2-phenylethyl)-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 176506123) has the molecular formula C21H31N3O3S and a molecular weight of 405.56 g/mol. Its IUPAC name is 7-(azepan-1-ylsulfonyl)-2-(2-phenylethyl)-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name7-(azepan-1-ylsulfonyl)-2-(2-phenylethyl)-2,7-diazaspiro[4.4]nonan-1-one
PubChem CID176506123
Molecular FormulaC21H31N3O3S
Molecular Weight405.56 g/mol
Exact Mass405.21
IUPAC Name7-(azepan-1-ylsulfonyl)-2-(2-phenylethyl)-2,7-diazaspiro[4.4]nonan-1-one
SMILESO=C1N(CCc2ccccc2)CCC12CCN(S(=O)(=O)N1CCCCCC1)C2
InChIInChI=1S/C21H31N3O3S/c25-20-21(11-16-22(20)15-10-19-8-4-3-5-9-19)12-17-24(18-21)28(26,27)23-13-6-1-2-7-14-23/h3-5,8-9H,1-2,6-7,10-18H2
InChIKeyMVUOBQBALYWSRU-UHFFFAOYSA-N
XLogP2.27
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.56
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(azepan-1-ylsulfonyl)-2-(2-phenylethyl)-2,7-diazaspiro[4.4]nonan-1-one?
The IUPAC name of 7-(azepan-1-ylsulfonyl)-2-(2-phenylethyl)-2,7-diazaspiro[4.4]nonan-1-one (CID 176506123) is 7-(azepan-1-ylsulfonyl)-2-(2-phenylethyl)-2,7-diazaspiro[4.4]nonan-1-one.
What is the SMILES notation for 7-(azepan-1-ylsulfonyl)-2-(2-phenylethyl)-2,7-diazaspiro[4.4]nonan-1-one?
The canonical SMILES for 7-(azepan-1-ylsulfonyl)-2-(2-phenylethyl)-2,7-diazaspiro[4.4]nonan-1-one is O=C1N(CCc2ccccc2)CCC12CCN(S(=O)(=O)N1CCCCCC1)C2.
What is the InChIKey of 7-(azepan-1-ylsulfonyl)-2-(2-phenylethyl)-2,7-diazaspiro[4.4]nonan-1-one?
The InChIKey is MVUOBQBALYWSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3S/c25-20-21(11-16-22(20)15-10-19-8-4-3-5-9-19)12-17-24(18-21)28(26,27)23-13-6-1-2-7-14-23/h3-5,8-9H,1-2,6-7,10-18H2.
What are the key properties of 7-(azepan-1-ylsulfonyl)-2-(2-phenylethyl)-2,7-diazaspiro[4.4]nonan-1-one?
7-(azepan-1-ylsulfonyl)-2-(2-phenylethyl)-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 405.56 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(azepan-1-ylsulfonyl)-2-(2-phenylethyl)-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 176506123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).