2-[4-[[[4-[4-(dimethoxymethyl)piperidin-1-yl]sulfonylphenyl]carbamoylamino]methyl]-3-fluorophenoxy]acetic acid

C24H30FN3O8S — CID 18678626

IUPAC2-[4-[[[4-[4-(dimethoxymethyl)piperidin-1-yl]sulfonylphenyl]carbamoylamino]methyl]-3-fluorophenoxy]acetic acid
SMILESCOC(OC)C1CCN(S(=O)(=O)c2ccc(NC(=O)NCc3ccc(OCC(=O)O)cc3F)cc2)CC1
InChIInChI=1S/C24H30FN3O8S/c1-34-23(35-2)16-9-11-28(12-10-16)37(32,33)20-7-4-18(5-8-20)27-24(31)26-14-17-3-6-19(13-21(17)25)36-15-22(29)30/h3-8,13,16,23H,9-12,14-15H2,1-2H3,(H,29,30)(H2,26,27,31)
InChIKeyQQYQHDVOBMTSSU-UHFFFAOYSA-N
MW539.58 g/mol
LogP2.63
Rot. Bonds11

About 2-[4-[[[4-[4-(dimethoxymethyl)piperidin-1-yl]sulfonylphenyl]carbamoylamino]methyl]-3-fluorophenoxy]acetic acid

2-[4-[[[4-[4-(dimethoxymethyl)piperidin-1-yl]sulfonylphenyl]carbamoylamino]methyl]-3-fluorophenoxy]acetic acid (PubChem CID 18678626) has the molecular formula C24H30FN3O8S and a molecular weight of 539.58 g/mol. Its IUPAC name is 2-[4-[[[4-[4-(dimethoxymethyl)piperidin-1-yl]sulfonylphenyl]carbamoylamino]methyl]-3-fluorophenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[[4-[4-(dimethoxymethyl)piperidin-1-yl]sulfonylphenyl]carbamoylamino]methyl]-3-fluorophenoxy]acetic acid
PubChem CID18678626
Molecular FormulaC24H30FN3O8S
Molecular Weight539.58 g/mol
Exact Mass539.17
IUPAC Name2-[4-[[[4-[4-(dimethoxymethyl)piperidin-1-yl]sulfonylphenyl]carbamoylamino]methyl]-3-fluorophenoxy]acetic acid
SMILESCOC(OC)C1CCN(S(=O)(=O)c2ccc(NC(=O)NCc3ccc(OCC(=O)O)cc3F)cc2)CC1
InChIInChI=1S/C24H30FN3O8S/c1-34-23(35-2)16-9-11-28(12-10-16)37(32,33)20-7-4-18(5-8-20)27-24(31)26-14-17-3-6-19(13-21(17)25)36-15-22(29)30/h3-8,13,16,23H,9-12,14-15H2,1-2H3,(H,29,30)(H2,26,27,31)
InChIKeyQQYQHDVOBMTSSU-UHFFFAOYSA-N
XLogP2.63
TPSA143.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.58
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[(2,5-difluorophenyl)methyl]-3-[4-[4-[[[(2S)-3-(3-fluoro-4-hydroxyphenoxy)-2-hydroxypropyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]urea
CID 10304565
1-[4-[4-(aminomethyl)piperidin-1-yl]sulfonylphenyl]-3-[(2,5-difluorophenyl)methyl]urea
CID 18678572
2-[4-(3-methylpyrrolidin-1-yl)sulfonylphenoxy]acetic acid
CID 61226405
N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-naphthalen-2-yloxyacetamide
CID 1010620
1-(4-ethoxyphenyl)sulfonyl-N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]piperidine-4-carboxamide
CID 30859462
2-[4-(3-fluoro-3-methylazetidin-1-yl)sulfonylphenoxy]acetic acid
CID 136570722
1-(4-fluorophenyl)sulfonyl-N-(4-methoxyphenyl)piperidine-4-carboxamide
CID 1327450
2-(3,5-dimethylphenoxy)-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]acetamide
CID 4510832
2-[4-(cyclopropylmethylcarbamoylamino)phenoxy]acetic acid
CID 55242463
2-(4-bromophenoxy)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]acetamide
CID 3346035
N-[4-(diethylsulfamoyl)phenyl]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 100655190
N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-4-propoxybenzamide
CID 4938426

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[4-[4-(dimethoxymethyl)piperidin-1-yl]sulfonylphenyl]carbamoylamino]methyl]-3-fluorophenoxy]acetic acid?
The IUPAC name of 2-[4-[[[4-[4-(dimethoxymethyl)piperidin-1-yl]sulfonylphenyl]carbamoylamino]methyl]-3-fluorophenoxy]acetic acid (CID 18678626) is 2-[4-[[[4-[4-(dimethoxymethyl)piperidin-1-yl]sulfonylphenyl]carbamoylamino]methyl]-3-fluorophenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[[4-[4-(dimethoxymethyl)piperidin-1-yl]sulfonylphenyl]carbamoylamino]methyl]-3-fluorophenoxy]acetic acid?
The canonical SMILES for 2-[4-[[[4-[4-(dimethoxymethyl)piperidin-1-yl]sulfonylphenyl]carbamoylamino]methyl]-3-fluorophenoxy]acetic acid is COC(OC)C1CCN(S(=O)(=O)c2ccc(NC(=O)NCc3ccc(OCC(=O)O)cc3F)cc2)CC1.
What is the InChIKey of 2-[4-[[[4-[4-(dimethoxymethyl)piperidin-1-yl]sulfonylphenyl]carbamoylamino]methyl]-3-fluorophenoxy]acetic acid?
The InChIKey is QQYQHDVOBMTSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O8S/c1-34-23(35-2)16-9-11-28(12-10-16)37(32,33)20-7-4-18(5-8-20)27-24(31)26-14-17-3-6-19(13-21(17)25)36-15-22(29)30/h3-8,13,16,23H,9-12,14-15H2,1-2H3,(H,29,30)(H2,26,27,31).
What are the key properties of 2-[4-[[[4-[4-(dimethoxymethyl)piperidin-1-yl]sulfonylphenyl]carbamoylamino]methyl]-3-fluorophenoxy]acetic acid?
2-[4-[[[4-[4-(dimethoxymethyl)piperidin-1-yl]sulfonylphenyl]carbamoylamino]methyl]-3-fluorophenoxy]acetic acid has a molecular weight of 539.58 g/mol, XLogP of 2.63, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[4-[4-(dimethoxymethyl)piperidin-1-yl]sulfonylphenyl]carbamoylamino]methyl]-3-fluorophenoxy]acetic acid is sourced from PubChem (CID 18678626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).