4-[[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]sulfonyl]benzoic acid

C27H36N2O5S — CID 69427589

IUPAC4-[[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]sulfonyl]benzoic acid
SMILESCC(C)COc1ccccc1CN1CCC2(CC1)CCN(S(=O)(=O)c1ccc(C(=O)O)cc1)CC2
InChIInChI=1S/C27H36N2O5S/c1-21(2)20-34-25-6-4-3-5-23(25)19-28-15-11-27(12-16-28)13-17-29(18-14-27)35(32,33)24-9-7-22(8-10-24)26(30)31/h3-10,21H,11-20H2,1-2H3,(H,30,31)
InChIKeyDXIGCLHEDZFLFE-UHFFFAOYSA-N
MW500.66 g/mol
LogP4.49
Rot. Bonds8

About 4-[[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]sulfonyl]benzoic acid

4-[[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]sulfonyl]benzoic acid (PubChem CID 69427589) has the molecular formula C27H36N2O5S and a molecular weight of 500.66 g/mol. Its IUPAC name is 4-[[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]sulfonyl]benzoic acid.

Molecular Properties

Compound Name4-[[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]sulfonyl]benzoic acid
PubChem CID69427589
Molecular FormulaC27H36N2O5S
Molecular Weight500.66 g/mol
Exact Mass500.23
IUPAC Name4-[[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]sulfonyl]benzoic acid
SMILESCC(C)COc1ccccc1CN1CCC2(CC1)CCN(S(=O)(=O)c1ccc(C(=O)O)cc1)CC2
InChIInChI=1S/C27H36N2O5S/c1-21(2)20-34-25-6-4-3-5-23(25)19-28-15-11-27(12-16-28)13-17-29(18-14-27)35(32,33)24-9-7-22(8-10-24)26(30)31/h3-10,21H,11-20H2,1-2H3,(H,30,31)
InChIKeyDXIGCLHEDZFLFE-UHFFFAOYSA-N
XLogP4.49
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.66
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(benzenesulfonyl)-9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane
CID 69426398
9-[[2-(2-methylpropoxy)phenyl]methyl]-3-(3-nitrophenyl)sulfonyl-3,9-diazaspiro[5.5]undecane
CID 69427530
2,4-dimethyl-5-[[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]sulfonyl]-1,3-thiazole
CID 69437672
7-(4-chlorophenyl)sulfonyl-2-[[2-(2-methylpropoxy)phenyl]methyl]-2,7-diazaspiro[4.5]decane
CID 69428173
N-tert-butyl-9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxamide
CID 69430181
3-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane
CID 69439048
(2E,4E)-6-[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-6-oxohexa-2,4-dienoic acid
CID 87835502
(4-tert-butylphenyl)-[2-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]methanone
CID 69429929
[8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]-[3-(trifluoromethyl)phenyl]methanone;2,2,2-trifluoroacetic acid
CID 87834411
1-[8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]-2-(4-propan-2-ylphenyl)ethanone
CID 69429169
2-(4-chlorophenyl)-1-[8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone
CID 69429885
2-(2,4-dichlorophenyl)-1-[8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid
CID 69443394

Frequently Asked Questions

What is the IUPAC name of 4-[[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]sulfonyl]benzoic acid?
The IUPAC name of 4-[[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]sulfonyl]benzoic acid (CID 69427589) is 4-[[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]sulfonyl]benzoic acid.
What is the SMILES notation for 4-[[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]sulfonyl]benzoic acid?
The canonical SMILES for 4-[[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]sulfonyl]benzoic acid is CC(C)COc1ccccc1CN1CCC2(CC1)CCN(S(=O)(=O)c1ccc(C(=O)O)cc1)CC2.
What is the InChIKey of 4-[[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]sulfonyl]benzoic acid?
The InChIKey is DXIGCLHEDZFLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O5S/c1-21(2)20-34-25-6-4-3-5-23(25)19-28-15-11-27(12-16-28)13-17-29(18-14-27)35(32,33)24-9-7-22(8-10-24)26(30)31/h3-10,21H,11-20H2,1-2H3,(H,30,31).
What are the key properties of 4-[[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]sulfonyl]benzoic acid?
4-[[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]sulfonyl]benzoic acid has a molecular weight of 500.66 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]sulfonyl]benzoic acid is sourced from PubChem (CID 69427589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).