6-[2-(2,5-dichlorophenyl)sulfanylpropanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid

C17H19Cl2NO3S — CID 119174589

IUPAC6-[2-(2,5-dichlorophenyl)sulfanylpropanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCC(Sc1cc(Cl)ccc1Cl)C(=O)N1CCC2(CC1)CC2C(=O)O
InChIInChI=1S/C17H19Cl2NO3S/c1-10(24-14-8-11(18)2-3-13(14)19)15(21)20-6-4-17(5-7-20)9-12(17)16(22)23/h2-3,8,10,12H,4-7,9H2,1H3,(H,22,23)
InChIKeyDOAICTQANMBMQD-UHFFFAOYSA-N
MW388.32 g/mol
LogP4.19
Rot. Bonds4

About 6-[2-(2,5-dichlorophenyl)sulfanylpropanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid

6-[2-(2,5-dichlorophenyl)sulfanylpropanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid (PubChem CID 119174589) has the molecular formula C17H19Cl2NO3S and a molecular weight of 388.32 g/mol. Its IUPAC name is 6-[2-(2,5-dichlorophenyl)sulfanylpropanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-(2,5-dichlorophenyl)sulfanylpropanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
PubChem CID119174589
Molecular FormulaC17H19Cl2NO3S
Molecular Weight388.32 g/mol
Exact Mass387.05
IUPAC Name6-[2-(2,5-dichlorophenyl)sulfanylpropanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCC(Sc1cc(Cl)ccc1Cl)C(=O)N1CCC2(CC1)CC2C(=O)O
InChIInChI=1S/C17H19Cl2NO3S/c1-10(24-14-8-11(18)2-3-13(14)19)15(21)20-6-4-17(5-7-20)9-12(17)16(22)23/h2-3,8,10,12H,4-7,9H2,1H3,(H,22,23)
InChIKeyDOAICTQANMBMQD-UHFFFAOYSA-N
XLogP4.19
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.32
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-[2-(2,5-dichlorophenyl)sulfanylpropanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid with MolForge

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Related Compounds

6-[2-(3,4-dichlorophenyl)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175536
2-(2,5-dichlorophenyl)sulfanyl-1-[4-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119562178
6-(4-chloro-2-fluorobenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 131963262
6-(4-chlorobenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175381
2-(2,5-dichlorophenyl)sulfanyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]propan-1-one
CID 56544883
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2,5-dichlorophenyl)sulfanylpropan-1-one;hydrochloride
CID 119663326
2-(2,5-dichlorophenyl)sulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119540699
6-(2-ethylsulfanyl-3-methylbutanoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175335
6-[2-(3-methyl-4-propan-2-ylphenoxy)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175613
6-[2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174445
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dichlorophenyl)sulfanylpropan-1-one;hydrochloride
CID 119633007
6-[2-(3-fluorophenoxy)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175614

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2,5-dichlorophenyl)sulfanylpropanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The IUPAC name of 6-[2-(2,5-dichlorophenyl)sulfanylpropanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid (CID 119174589) is 6-[2-(2,5-dichlorophenyl)sulfanylpropanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid.
What is the SMILES notation for 6-[2-(2,5-dichlorophenyl)sulfanylpropanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The canonical SMILES for 6-[2-(2,5-dichlorophenyl)sulfanylpropanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid is CC(Sc1cc(Cl)ccc1Cl)C(=O)N1CCC2(CC1)CC2C(=O)O.
What is the InChIKey of 6-[2-(2,5-dichlorophenyl)sulfanylpropanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The InChIKey is DOAICTQANMBMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2NO3S/c1-10(24-14-8-11(18)2-3-13(14)19)15(21)20-6-4-17(5-7-20)9-12(17)16(22)23/h2-3,8,10,12H,4-7,9H2,1H3,(H,22,23).
What are the key properties of 6-[2-(2,5-dichlorophenyl)sulfanylpropanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
6-[2-(2,5-dichlorophenyl)sulfanylpropanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid has a molecular weight of 388.32 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2,5-dichlorophenyl)sulfanylpropanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 119174589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).