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

C14H17NO4S3 — CID 72737387

IUPAC(8S)-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CC3(C[C@H]2C(=O)O)SCCS3)cc1
InChIInChI=1S/C14H17NO4S3/c1-10-2-4-11(5-3-10)22(18,19)15-9-14(20-6-7-21-14)8-12(15)13(16)17/h2-5,12H,6-9H2,1H3,(H,16,17)/t12-/m0/s1
InChIKeyYIVUZDIRWOBHSX-LBPRGKRZSA-N
MW359.49 g/mol
LogP2.02
Rot. Bonds3

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

(8S)-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid (PubChem CID 72737387) has the molecular formula C14H17NO4S3 and a molecular weight of 359.49 g/mol. Its IUPAC name is (8S)-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid.

Molecular Properties

Compound Name(8S)-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid
PubChem CID72737387
Molecular FormulaC14H17NO4S3
Molecular Weight359.49 g/mol
Exact Mass359.03
IUPAC Name(8S)-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CC3(C[C@H]2C(=O)O)SCCS3)cc1
InChIInChI=1S/C14H17NO4S3/c1-10-2-4-11(5-3-10)22(18,19)15-9-14(20-6-7-21-14)8-12(15)13(16)17/h2-5,12H,6-9H2,1H3,(H,16,17)/t12-/m0/s1
InChIKeyYIVUZDIRWOBHSX-LBPRGKRZSA-N
XLogP2.02
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (8S)-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid?
The IUPAC name of (8S)-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid (CID 72737387) is (8S)-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid.
What is the SMILES notation for (8S)-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid?
The canonical SMILES for (8S)-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid is Cc1ccc(S(=O)(=O)N2CC3(C[C@H]2C(=O)O)SCCS3)cc1.
What is the InChIKey of (8S)-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid?
The InChIKey is YIVUZDIRWOBHSX-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17NO4S3/c1-10-2-4-11(5-3-10)22(18,19)15-9-14(20-6-7-21-14)8-12(15)13(16)17/h2-5,12H,6-9H2,1H3,(H,16,17)/t12-/m0/s1.
What are the key properties of (8S)-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid?
(8S)-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid has a molecular weight of 359.49 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid is sourced from PubChem (CID 72737387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).