N-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-(4-methylphenyl)sulfonylpropanamide

C19H27NO5S — CID 155950161

IUPACN-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-(4-methylphenyl)sulfonylpropanamide
SMILESCc1ccc(S(=O)(=O)CCC(=O)NC2CCOC3(CCOCC3)C2)cc1
InChIInChI=1S/C19H27NO5S/c1-15-2-4-17(5-3-15)26(22,23)13-7-18(21)20-16-6-10-25-19(14-16)8-11-24-12-9-19/h2-5,16H,6-14H2,1H3,(H,20,21)
InChIKeyQTJVHWDZJPVFHQ-UHFFFAOYSA-N
MW381.49 g/mol
LogP2.00
Rot. Bonds5

About N-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-(4-methylphenyl)sulfonylpropanamide

N-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-(4-methylphenyl)sulfonylpropanamide (PubChem CID 155950161) has the molecular formula C19H27NO5S and a molecular weight of 381.49 g/mol. Its IUPAC name is N-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-(4-methylphenyl)sulfonylpropanamide.

Molecular Properties

Compound NameN-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-(4-methylphenyl)sulfonylpropanamide
PubChem CID155950161
Molecular FormulaC19H27NO5S
Molecular Weight381.49 g/mol
Exact Mass381.16
IUPAC NameN-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-(4-methylphenyl)sulfonylpropanamide
SMILESCc1ccc(S(=O)(=O)CCC(=O)NC2CCOC3(CCOCC3)C2)cc1
InChIInChI=1S/C19H27NO5S/c1-15-2-4-17(5-3-15)26(22,23)13-7-18(21)20-16-6-10-25-19(14-16)8-11-24-12-9-19/h2-5,16H,6-14H2,1H3,(H,20,21)
InChIKeyQTJVHWDZJPVFHQ-UHFFFAOYSA-N
XLogP2.00
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.49
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-(4-methylphenyl)sulfonylpropanamide?
The IUPAC name of N-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-(4-methylphenyl)sulfonylpropanamide (CID 155950161) is N-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-(4-methylphenyl)sulfonylpropanamide.
What is the SMILES notation for N-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-(4-methylphenyl)sulfonylpropanamide?
The canonical SMILES for N-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-(4-methylphenyl)sulfonylpropanamide is Cc1ccc(S(=O)(=O)CCC(=O)NC2CCOC3(CCOCC3)C2)cc1.
What is the InChIKey of N-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-(4-methylphenyl)sulfonylpropanamide?
The InChIKey is QTJVHWDZJPVFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO5S/c1-15-2-4-17(5-3-15)26(22,23)13-7-18(21)20-16-6-10-25-19(14-16)8-11-24-12-9-19/h2-5,16H,6-14H2,1H3,(H,20,21).
What are the key properties of N-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-(4-methylphenyl)sulfonylpropanamide?
N-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-(4-methylphenyl)sulfonylpropanamide has a molecular weight of 381.49 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-(4-methylphenyl)sulfonylpropanamide is sourced from PubChem (CID 155950161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).