1-methyl-8-[(3-methylphenyl)methylsulfonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

C18H24N2O5S — CID 72939870

IUPAC1-methyl-8-[(3-methylphenyl)methylsulfonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
SMILESCc1cccc(CS(=O)(=O)N2CCC3(CC2)C(C(=O)O)CC(=O)N3C)c1
InChIInChI=1S/C18H24N2O5S/c1-13-4-3-5-14(10-13)12-26(24,25)20-8-6-18(7-9-20)15(17(22)23)11-16(21)19(18)2/h3-5,10,15H,6-9,11-12H2,1-2H3,(H,22,23)
InChIKeyFBMRFZVDRCUUJI-UHFFFAOYSA-N
MW380.47 g/mol
LogP1.22
Rot. Bonds4

About 1-methyl-8-[(3-methylphenyl)methylsulfonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

1-methyl-8-[(3-methylphenyl)methylsulfonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid (PubChem CID 72939870) has the molecular formula C18H24N2O5S and a molecular weight of 380.47 g/mol. Its IUPAC name is 1-methyl-8-[(3-methylphenyl)methylsulfonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-8-[(3-methylphenyl)methylsulfonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
PubChem CID72939870
Molecular FormulaC18H24N2O5S
Molecular Weight380.47 g/mol
Exact Mass380.14
IUPAC Name1-methyl-8-[(3-methylphenyl)methylsulfonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
SMILESCc1cccc(CS(=O)(=O)N2CCC3(CC2)C(C(=O)O)CC(=O)N3C)c1
InChIInChI=1S/C18H24N2O5S/c1-13-4-3-5-14(10-13)12-26(24,25)20-8-6-18(7-9-20)15(17(22)23)11-16(21)19(18)2/h3-5,10,15H,6-9,11-12H2,1-2H3,(H,22,23)
InChIKeyFBMRFZVDRCUUJI-UHFFFAOYSA-N
XLogP1.22
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-methyl-8-[(3-methylphenyl)methylsulfonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-(2,4-dimethylphenyl)sulfonyl-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72906878
1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxylic acid
CID 91671442
8-[(3-methylphenyl)methylsulfonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 72858655
(3R)-8-[(3-methylphenyl)methylsulfonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 97118097
1-ethylsulfonyl-4-[(3-methylphenyl)methylsulfonyl]piperazine
CID 110819012
1-(4-benzylsulfonylpiperazin-1-yl)-2-(3-methylphenyl)ethanone
CID 110818901
N,N-dimethyl-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 46265543
8-[(4-acetylphenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72916923
2-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 110397246
8-(3-chloro-2-methylbenzoyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72873553
(4-methylphenyl)-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]methanone
CID 110365452
[4-[(3-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]-phenylmethanone
CID 110798205

Frequently Asked Questions

What is the IUPAC name of 1-methyl-8-[(3-methylphenyl)methylsulfonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
The IUPAC name of 1-methyl-8-[(3-methylphenyl)methylsulfonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid (CID 72939870) is 1-methyl-8-[(3-methylphenyl)methylsulfonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid.
What is the SMILES notation for 1-methyl-8-[(3-methylphenyl)methylsulfonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
The canonical SMILES for 1-methyl-8-[(3-methylphenyl)methylsulfonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid is Cc1cccc(CS(=O)(=O)N2CCC3(CC2)C(C(=O)O)CC(=O)N3C)c1.
What is the InChIKey of 1-methyl-8-[(3-methylphenyl)methylsulfonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
The InChIKey is FBMRFZVDRCUUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O5S/c1-13-4-3-5-14(10-13)12-26(24,25)20-8-6-18(7-9-20)15(17(22)23)11-16(21)19(18)2/h3-5,10,15H,6-9,11-12H2,1-2H3,(H,22,23).
What are the key properties of 1-methyl-8-[(3-methylphenyl)methylsulfonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
1-methyl-8-[(3-methylphenyl)methylsulfonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid has a molecular weight of 380.47 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-8-[(3-methylphenyl)methylsulfonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid is sourced from PubChem (CID 72939870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).