4-[[(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carbonyl)amino]methyl]benzoic acid

C18H24N2O5S — CID 122020140

IUPAC4-[[(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carbonyl)amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)N2CCS(=O)(=O)C3(CCCCC3)C2)cc1
InChIInChI=1S/C18H24N2O5S/c21-16(22)15-6-4-14(5-7-15)12-19-17(23)20-10-11-26(24,25)18(13-20)8-2-1-3-9-18/h4-7H,1-3,8-13H2,(H,19,23)(H,21,22)
InChIKeyXGVSKUQYJXAKCE-UHFFFAOYSA-N
MW380.47 g/mol
LogP2.03
Rot. Bonds3

About 4-[[(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carbonyl)amino]methyl]benzoic acid

4-[[(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carbonyl)amino]methyl]benzoic acid (PubChem CID 122020140) has the molecular formula C18H24N2O5S and a molecular weight of 380.47 g/mol. Its IUPAC name is 4-[[(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carbonyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carbonyl)amino]methyl]benzoic acid
PubChem CID122020140
Molecular FormulaC18H24N2O5S
Molecular Weight380.47 g/mol
Exact Mass380.14
IUPAC Name4-[[(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carbonyl)amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)N2CCS(=O)(=O)C3(CCCCC3)C2)cc1
InChIInChI=1S/C18H24N2O5S/c21-16(22)15-6-4-14(5-7-15)12-19-17(23)20-10-11-26(24,25)18(13-20)8-2-1-3-9-18/h4-7H,1-3,8-13H2,(H,19,23)(H,21,22)
InChIKeyXGVSKUQYJXAKCE-UHFFFAOYSA-N
XLogP2.03
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carbonyl)amino]methyl]benzoic acid with MolForge

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Related Compounds

1-[(4-carboxyphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122019901
4-[[(2,2-dimethylmorpholine-4-carbonyl)amino]methyl]benzoic acid
CID 61202032
4-[(1,5-dioxa-9-azaspiro[5.5]undecane-9-carbonylamino)methyl]benzoic acid
CID 122020091
4-[[[3-benzyl-3-(hydroxymethyl)piperidine-1-carbonyl]amino]methyl]benzoic acid
CID 122020119
4-[[[3-methoxycarbonyl-3-(trifluoromethyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid
CID 122020420
4-[(piperazine-1-carbonylamino)methyl]benzoic acid
CID 61405049
4-[[[4-(2-methylpropanoyl)piperazine-1-carbonyl]amino]methyl]benzoic acid
CID 122019575
4-[[(1-methylcyclopentyl)carbamoylamino]methyl]benzoic acid
CID 64686468
4-[[[(3S)-3-hydroxypiperidine-1-carbonyl]amino]methyl]benzoic acid
CID 122020589
N-[(3-hydroxy-4-methoxyphenyl)methyl]-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide
CID 119153237
1-N,3-N-dibenzyl-3-methylpiperidine-1,3-dicarboxamide
CID 53117404
4-[[[1-(aminomethyl)cyclohexanecarbonyl]amino]methyl]benzoic acid
CID 115437664

Frequently Asked Questions

What is the IUPAC name of 4-[[(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carbonyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carbonyl)amino]methyl]benzoic acid (CID 122020140) is 4-[[(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carbonyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carbonyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carbonyl)amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)N2CCS(=O)(=O)C3(CCCCC3)C2)cc1.
What is the InChIKey of 4-[[(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carbonyl)amino]methyl]benzoic acid?
The InChIKey is XGVSKUQYJXAKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O5S/c21-16(22)15-6-4-14(5-7-15)12-19-17(23)20-10-11-26(24,25)18(13-20)8-2-1-3-9-18/h4-7H,1-3,8-13H2,(H,19,23)(H,21,22).
What are the key properties of 4-[[(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carbonyl)amino]methyl]benzoic acid?
4-[[(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carbonyl)amino]methyl]benzoic acid has a molecular weight of 380.47 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carbonyl)amino]methyl]benzoic acid is sourced from PubChem (CID 122020140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).