4-[(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)sulfonyl]-3-methylbenzoic acid

C16H21NO6S2 — CID 128742388

IUPAC4-[(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)sulfonyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1S(=O)(=O)N1CCCC2(CCS(=O)(=O)C2)C1
InChIInChI=1S/C16H21NO6S2/c1-12-9-13(15(18)19)3-4-14(12)25(22,23)17-7-2-5-16(10-17)6-8-24(20,21)11-16/h3-4,9H,2,5-8,10-11H2,1H3,(H,18,19)
InChIKeyQRBQYVYGKOZBAX-UHFFFAOYSA-N
MW387.48 g/mol
LogP1.28
Rot. Bonds3

About 4-[(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)sulfonyl]-3-methylbenzoic acid

4-[(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)sulfonyl]-3-methylbenzoic acid (PubChem CID 128742388) has the molecular formula C16H21NO6S2 and a molecular weight of 387.48 g/mol. Its IUPAC name is 4-[(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)sulfonyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)sulfonyl]-3-methylbenzoic acid
PubChem CID128742388
Molecular FormulaC16H21NO6S2
Molecular Weight387.48 g/mol
Exact Mass387.08
IUPAC Name4-[(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)sulfonyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1S(=O)(=O)N1CCCC2(CCS(=O)(=O)C2)C1
InChIInChI=1S/C16H21NO6S2/c1-12-9-13(15(18)19)3-4-14(12)25(22,23)17-7-2-5-16(10-17)6-8-24(20,21)11-16/h3-4,9H,2,5-8,10-11H2,1H3,(H,18,19)
InChIKeyQRBQYVYGKOZBAX-UHFFFAOYSA-N
XLogP1.28
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)sulfonyl]-3-methylbenzoic acid with MolForge

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Related Compounds

3-amino-4-(3,3-dimethylpiperidin-1-yl)sulfonylbenzoic acid
CID 81457932
4-(1,4,7-dioxazonan-7-ylsulfonyl)-3-methylbenzoic acid
CID 166273277
3-[[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]sulfonyl]-4-methylbenzoic acid
CID 135107118
2-(2-methylphenyl)sulfonyl-2,8-diazaspiro[5.5]undecane
CID 102850032
methyl 4-(1,4-diazepan-1-ylsulfonyl)-3-methylbenzoate
CID 119963560
1-(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)-2-(3-methoxy-4-methylphenyl)ethanone
CID 128647343
4-(2,4-dimethylphenyl)sulfonyl-1,4-thiazinane 1,1-dioxide
CID 110721448
3-(2-azaspiro[3.6]decan-2-yl)-4-methylbenzoic acid
CID 79686719
4-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-3-methylbenzenecarbothioamide
CID 106998568
4-(4,4-dimethylpiperidin-1-yl)sulfonyl-3-methylbenzenecarbothioamide
CID 106998142
3-(1,4-diazepan-1-ylsulfonyl)-4-methylbenzoic acid
CID 61405052
3-chloro-4-[(8-oxo-2,7-diazaspiro[4.4]nonan-2-yl)sulfonyl]benzoic acid
CID 146128948

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)sulfonyl]-3-methylbenzoic acid?
The IUPAC name of 4-[(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)sulfonyl]-3-methylbenzoic acid (CID 128742388) is 4-[(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)sulfonyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)sulfonyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)sulfonyl]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1S(=O)(=O)N1CCCC2(CCS(=O)(=O)C2)C1.
What is the InChIKey of 4-[(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)sulfonyl]-3-methylbenzoic acid?
The InChIKey is QRBQYVYGKOZBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO6S2/c1-12-9-13(15(18)19)3-4-14(12)25(22,23)17-7-2-5-16(10-17)6-8-24(20,21)11-16/h3-4,9H,2,5-8,10-11H2,1H3,(H,18,19).
What are the key properties of 4-[(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)sulfonyl]-3-methylbenzoic acid?
4-[(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)sulfonyl]-3-methylbenzoic acid has a molecular weight of 387.48 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)sulfonyl]-3-methylbenzoic acid is sourced from PubChem (CID 128742388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).