2-[(4-cyanophenyl)methylsulfonyl]-N-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]acetamide

C19H24N2O4S — CID 96509058

IUPAC2-[(4-cyanophenyl)methylsulfonyl]-N-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]acetamide
SMILESCCO[C@@H]1C[C@H](NC(=O)CS(=O)(=O)Cc2ccc(C#N)cc2)C12CCC2
InChIInChI=1S/C19H24N2O4S/c1-2-25-17-10-16(19(17)8-3-9-19)21-18(22)13-26(23,24)12-15-6-4-14(11-20)5-7-15/h4-7,16-17H,2-3,8-10,12-13H2,1H3,(H,21,22)/t16-,17+/m0/s1
InChIKeyAJRUJAPTBWXYHI-DLBZAZTESA-N
MW376.48 g/mol
LogP1.94
Rot. Bonds7

About 2-[(4-cyanophenyl)methylsulfonyl]-N-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]acetamide

2-[(4-cyanophenyl)methylsulfonyl]-N-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]acetamide (PubChem CID 96509058) has the molecular formula C19H24N2O4S and a molecular weight of 376.48 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)methylsulfonyl]-N-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]acetamide.

Molecular Properties

Compound Name2-[(4-cyanophenyl)methylsulfonyl]-N-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]acetamide
PubChem CID96509058
Molecular FormulaC19H24N2O4S
Molecular Weight376.48 g/mol
Exact Mass376.15
IUPAC Name2-[(4-cyanophenyl)methylsulfonyl]-N-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]acetamide
SMILESCCO[C@@H]1C[C@H](NC(=O)CS(=O)(=O)Cc2ccc(C#N)cc2)C12CCC2
InChIInChI=1S/C19H24N2O4S/c1-2-25-17-10-16(19(17)8-3-9-19)21-18(22)13-26(23,24)12-15-6-4-14(11-20)5-7-15/h4-7,16-17H,2-3,8-10,12-13H2,1H3,(H,21,22)/t16-,17+/m0/s1
InChIKeyAJRUJAPTBWXYHI-DLBZAZTESA-N
XLogP1.94
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)methylsulfonyl]-N-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]acetamide?
The IUPAC name of 2-[(4-cyanophenyl)methylsulfonyl]-N-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]acetamide (CID 96509058) is 2-[(4-cyanophenyl)methylsulfonyl]-N-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]acetamide.
What is the SMILES notation for 2-[(4-cyanophenyl)methylsulfonyl]-N-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]acetamide?
The canonical SMILES for 2-[(4-cyanophenyl)methylsulfonyl]-N-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]acetamide is CCO[C@@H]1C[C@H](NC(=O)CS(=O)(=O)Cc2ccc(C#N)cc2)C12CCC2.
What is the InChIKey of 2-[(4-cyanophenyl)methylsulfonyl]-N-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]acetamide?
The InChIKey is AJRUJAPTBWXYHI-DLBZAZTESA-N. The full InChI is InChI=1S/C19H24N2O4S/c1-2-25-17-10-16(19(17)8-3-9-19)21-18(22)13-26(23,24)12-15-6-4-14(11-20)5-7-15/h4-7,16-17H,2-3,8-10,12-13H2,1H3,(H,21,22)/t16-,17+/m0/s1.
What are the key properties of 2-[(4-cyanophenyl)methylsulfonyl]-N-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]acetamide?
2-[(4-cyanophenyl)methylsulfonyl]-N-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]acetamide has a molecular weight of 376.48 g/mol, XLogP of 1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanophenyl)methylsulfonyl]-N-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]acetamide is sourced from PubChem (CID 96509058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).