(8S)-7-(benzenesulfonyl)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid

C13H15NO4S3 — CID 72737389

IUPAC(8S)-7-(benzenesulfonyl)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid
SMILESO=C(O)[C@@H]1CC2(CN1S(=O)(=O)c1ccccc1)SCCS2
InChIInChI=1S/C13H15NO4S3/c15-12(16)11-8-13(19-6-7-20-13)9-14(11)21(17,18)10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,15,16)/t11-/m0/s1
InChIKeyYRSOGVBDTBBBQY-NSHDSACASA-N
MW345.47 g/mol
LogP1.71
Rot. Bonds3

About (8S)-7-(benzenesulfonyl)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid

(8S)-7-(benzenesulfonyl)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid (PubChem CID 72737389) has the molecular formula C13H15NO4S3 and a molecular weight of 345.47 g/mol. Its IUPAC name is (8S)-7-(benzenesulfonyl)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid.

Molecular Properties

Compound Name(8S)-7-(benzenesulfonyl)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid
PubChem CID72737389
Molecular FormulaC13H15NO4S3
Molecular Weight345.47 g/mol
Exact Mass345.02
IUPAC Name(8S)-7-(benzenesulfonyl)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid
SMILESO=C(O)[C@@H]1CC2(CN1S(=O)(=O)c1ccccc1)SCCS2
InChIInChI=1S/C13H15NO4S3/c15-12(16)11-8-13(19-6-7-20-13)9-14(11)21(17,18)10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,15,16)/t11-/m0/s1
InChIKeyYRSOGVBDTBBBQY-NSHDSACASA-N
XLogP1.71
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-Fluorobenzenesulfonyl)pyrrolidine-2-carboxylic acid
CID 615038
(2S)-1-(Benzenesulfonyl)pyrrolidine-2-carboxylic acid
CID 720844
1-(Phenylsulfonyl)proline
CID 2837293
1-[(5-Methylthiophen-2-yl)sulfonyl]pyrrolidine-2-carboxylic acid
CID 3762482
1-(4-Diethylsulfamoyl-benzenesulfonyl)-pyrrolidine-2-carboxylic acid
CID 3215957
(2S,4S)-4-(benzenesulfonyl)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 14103033
1-[3-(2-Carboxypyrrolidin-1-yl)sulfonylphenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 24761725
methyl (8S)-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate
CID 72737391
(2S)-1-[3-[(2S)-2-carboxypyrrolidin-1-yl]sulfonylphenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 24761801
(8S)-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 72737387
methyl (8S)-7-(benzenesulfonyl)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate
CID 72737561
(2S)-1-(2-Fluorobenzenesulfonyl)pyrrolidine-2-carboxylic acid
CID 2384346

Frequently Asked Questions

What is the IUPAC name of (8S)-7-(benzenesulfonyl)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid?
The IUPAC name of (8S)-7-(benzenesulfonyl)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid (CID 72737389) is (8S)-7-(benzenesulfonyl)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid.
What is the SMILES notation for (8S)-7-(benzenesulfonyl)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid?
The canonical SMILES for (8S)-7-(benzenesulfonyl)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid is O=C(O)[C@@H]1CC2(CN1S(=O)(=O)c1ccccc1)SCCS2.
What is the InChIKey of (8S)-7-(benzenesulfonyl)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid?
The InChIKey is YRSOGVBDTBBBQY-NSHDSACASA-N. The full InChI is InChI=1S/C13H15NO4S3/c15-12(16)11-8-13(19-6-7-20-13)9-14(11)21(17,18)10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,15,16)/t11-/m0/s1.
What are the key properties of (8S)-7-(benzenesulfonyl)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid?
(8S)-7-(benzenesulfonyl)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid has a molecular weight of 345.47 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-7-(benzenesulfonyl)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid is sourced from PubChem (CID 72737389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).