(4S)-2-(1-methylimidazol-4-yl)sulfonyl-2-azaspiro[4.5]decane-4-carboxylic acid

C14H21N3O4S — CID 90450858

IUPAC(4S)-2-(1-methylimidazol-4-yl)sulfonyl-2-azaspiro[4.5]decane-4-carboxylic acid
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](C(=O)O)C3(CCCCC3)C2)c1
InChIInChI=1S/C14H21N3O4S/c1-16-8-12(15-10-16)22(20,21)17-7-11(13(18)19)14(9-17)5-3-2-4-6-14/h8,10-11H,2-7,9H2,1H3,(H,18,19)/t11-/m0/s1
InChIKeyJPRAXQJDTKTKLM-NSHDSACASA-N
MW327.41 g/mol
LogP1.08
Rot. Bonds3

About (4S)-2-(1-methylimidazol-4-yl)sulfonyl-2-azaspiro[4.5]decane-4-carboxylic acid

(4S)-2-(1-methylimidazol-4-yl)sulfonyl-2-azaspiro[4.5]decane-4-carboxylic acid (PubChem CID 90450858) has the molecular formula C14H21N3O4S and a molecular weight of 327.41 g/mol. Its IUPAC name is (4S)-2-(1-methylimidazol-4-yl)sulfonyl-2-azaspiro[4.5]decane-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-2-(1-methylimidazol-4-yl)sulfonyl-2-azaspiro[4.5]decane-4-carboxylic acid
PubChem CID90450858
Molecular FormulaC14H21N3O4S
Molecular Weight327.41 g/mol
Exact Mass327.13
IUPAC Name(4S)-2-(1-methylimidazol-4-yl)sulfonyl-2-azaspiro[4.5]decane-4-carboxylic acid
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](C(=O)O)C3(CCCCC3)C2)c1
InChIInChI=1S/C14H21N3O4S/c1-16-8-12(15-10-16)22(20,21)17-7-11(13(18)19)14(9-17)5-3-2-4-6-14/h8,10-11H,2-7,9H2,1H3,(H,18,19)/t11-/m0/s1
InChIKeyJPRAXQJDTKTKLM-NSHDSACASA-N
XLogP1.08
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-(1-methylimidazol-4-yl)sulfonyl-2-azaspiro[4.5]decane-4-carboxylic acid?
The IUPAC name of (4S)-2-(1-methylimidazol-4-yl)sulfonyl-2-azaspiro[4.5]decane-4-carboxylic acid (CID 90450858) is (4S)-2-(1-methylimidazol-4-yl)sulfonyl-2-azaspiro[4.5]decane-4-carboxylic acid.
What is the SMILES notation for (4S)-2-(1-methylimidazol-4-yl)sulfonyl-2-azaspiro[4.5]decane-4-carboxylic acid?
The canonical SMILES for (4S)-2-(1-methylimidazol-4-yl)sulfonyl-2-azaspiro[4.5]decane-4-carboxylic acid is Cn1cnc(S(=O)(=O)N2C[C@@H](C(=O)O)C3(CCCCC3)C2)c1.
What is the InChIKey of (4S)-2-(1-methylimidazol-4-yl)sulfonyl-2-azaspiro[4.5]decane-4-carboxylic acid?
The InChIKey is JPRAXQJDTKTKLM-NSHDSACASA-N. The full InChI is InChI=1S/C14H21N3O4S/c1-16-8-12(15-10-16)22(20,21)17-7-11(13(18)19)14(9-17)5-3-2-4-6-14/h8,10-11H,2-7,9H2,1H3,(H,18,19)/t11-/m0/s1.
What are the key properties of (4S)-2-(1-methylimidazol-4-yl)sulfonyl-2-azaspiro[4.5]decane-4-carboxylic acid?
(4S)-2-(1-methylimidazol-4-yl)sulfonyl-2-azaspiro[4.5]decane-4-carboxylic acid has a molecular weight of 327.41 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(1-methylimidazol-4-yl)sulfonyl-2-azaspiro[4.5]decane-4-carboxylic acid is sourced from PubChem (CID 90450858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).