1-[(4-chlorophenyl)methylsulfonyl]-N-(3-phenylpropyl)-1,6-diazaspiro[3.3]heptane-6-carboxamide

C22H26ClN3O3S — CID 142769106

IUPAC1-[(4-chlorophenyl)methylsulfonyl]-N-(3-phenylpropyl)-1,6-diazaspiro[3.3]heptane-6-carboxamide
SMILESO=C(NCCCc1ccccc1)N1CC2(CCN2S(=O)(=O)Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C22H26ClN3O3S/c23-20-10-8-19(9-11-20)15-30(28,29)26-14-12-22(26)16-25(17-22)21(27)24-13-4-7-18-5-2-1-3-6-18/h1-3,5-6,8-11H,4,7,12-17H2,(H,24,27)
InChIKeyFQOWRRZZDGVOLH-UHFFFAOYSA-N
MW447.99 g/mol
LogP3.27
Rot. Bonds7

About 1-[(4-chlorophenyl)methylsulfonyl]-N-(3-phenylpropyl)-1,6-diazaspiro[3.3]heptane-6-carboxamide

1-[(4-chlorophenyl)methylsulfonyl]-N-(3-phenylpropyl)-1,6-diazaspiro[3.3]heptane-6-carboxamide (PubChem CID 142769106) has the molecular formula C22H26ClN3O3S and a molecular weight of 447.99 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methylsulfonyl]-N-(3-phenylpropyl)-1,6-diazaspiro[3.3]heptane-6-carboxamide.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methylsulfonyl]-N-(3-phenylpropyl)-1,6-diazaspiro[3.3]heptane-6-carboxamide
PubChem CID142769106
Molecular FormulaC22H26ClN3O3S
Molecular Weight447.99 g/mol
Exact Mass447.14
IUPAC Name1-[(4-chlorophenyl)methylsulfonyl]-N-(3-phenylpropyl)-1,6-diazaspiro[3.3]heptane-6-carboxamide
SMILESO=C(NCCCc1ccccc1)N1CC2(CCN2S(=O)(=O)Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C22H26ClN3O3S/c23-20-10-8-19(9-11-20)15-30(28,29)26-14-12-22(26)16-25(17-22)21(27)24-13-4-7-18-5-2-1-3-6-18/h1-3,5-6,8-11H,4,7,12-17H2,(H,24,27)
InChIKeyFQOWRRZZDGVOLH-UHFFFAOYSA-N
XLogP3.27
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.99
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methylsulfonyl]-N-(3-phenylpropyl)-1,6-diazaspiro[3.3]heptane-6-carboxamide?
The IUPAC name of 1-[(4-chlorophenyl)methylsulfonyl]-N-(3-phenylpropyl)-1,6-diazaspiro[3.3]heptane-6-carboxamide (CID 142769106) is 1-[(4-chlorophenyl)methylsulfonyl]-N-(3-phenylpropyl)-1,6-diazaspiro[3.3]heptane-6-carboxamide.
What is the SMILES notation for 1-[(4-chlorophenyl)methylsulfonyl]-N-(3-phenylpropyl)-1,6-diazaspiro[3.3]heptane-6-carboxamide?
The canonical SMILES for 1-[(4-chlorophenyl)methylsulfonyl]-N-(3-phenylpropyl)-1,6-diazaspiro[3.3]heptane-6-carboxamide is O=C(NCCCc1ccccc1)N1CC2(CCN2S(=O)(=O)Cc2ccc(Cl)cc2)C1.
What is the InChIKey of 1-[(4-chlorophenyl)methylsulfonyl]-N-(3-phenylpropyl)-1,6-diazaspiro[3.3]heptane-6-carboxamide?
The InChIKey is FQOWRRZZDGVOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O3S/c23-20-10-8-19(9-11-20)15-30(28,29)26-14-12-22(26)16-25(17-22)21(27)24-13-4-7-18-5-2-1-3-6-18/h1-3,5-6,8-11H,4,7,12-17H2,(H,24,27).
What are the key properties of 1-[(4-chlorophenyl)methylsulfonyl]-N-(3-phenylpropyl)-1,6-diazaspiro[3.3]heptane-6-carboxamide?
1-[(4-chlorophenyl)methylsulfonyl]-N-(3-phenylpropyl)-1,6-diazaspiro[3.3]heptane-6-carboxamide has a molecular weight of 447.99 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methylsulfonyl]-N-(3-phenylpropyl)-1,6-diazaspiro[3.3]heptane-6-carboxamide is sourced from PubChem (CID 142769106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).