2-[2-[(2R,3S,5S,6R)-6-benzyl-5-[4-[benzyl(methyl)sulfamoyl]phenyl]-3-prop-1-en-2-yloxan-2-yl]-4-(4-benzylpiperidin-1-yl)sulfonylphenoxy]acetic acid

C49H54N2O8S2 — CID 175659000

IUPAC2-[2-[(2R,3S,5S,6R)-6-benzyl-5-[4-[benzyl(methyl)sulfamoyl]phenyl]-3-prop-1-en-2-yloxan-2-yl]-4-(4-benzylpiperidin-1-yl)sulfonylphenoxy]acetic acid
SMILESC=C(C)[C@@H]1C[C@@H](c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)[C@@H](Cc2ccccc2)O[C@H]1c1cc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)ccc1OCC(=O)O
InChIInChI=1S/C49H54N2O8S2/c1-35(2)43-32-44(40-19-21-41(22-20-40)60(54,55)50(3)33-39-17-11-6-12-18-39)47(30-37-15-9-5-10-16-37)59-49(43)45-31-42(23-24-46(45)58-34-48(52)53)61(56,57)51-27-25-38(26-28-51)29-36-13-7-4-8-14-36/h4-24,31,38,43-44,47,49H,1,25-30,32-34H2,2-3H3,(H,52,53)/t43-,44-,47+,49+/m0/s1
InChIKeyUVQKEFXVMLFYCA-LPMMJISFSA-N
MW863.11 g/mol
LogP8.66
Rot. Bonds16

About 2-[2-[(2R,3S,5S,6R)-6-benzyl-5-[4-[benzyl(methyl)sulfamoyl]phenyl]-3-prop-1-en-2-yloxan-2-yl]-4-(4-benzylpiperidin-1-yl)sulfonylphenoxy]acetic acid

2-[2-[(2R,3S,5S,6R)-6-benzyl-5-[4-[benzyl(methyl)sulfamoyl]phenyl]-3-prop-1-en-2-yloxan-2-yl]-4-(4-benzylpiperidin-1-yl)sulfonylphenoxy]acetic acid (PubChem CID 175659000) has the molecular formula C49H54N2O8S2 and a molecular weight of 863.11 g/mol. Its IUPAC name is 2-[2-[(2R,3S,5S,6R)-6-benzyl-5-[4-[benzyl(methyl)sulfamoyl]phenyl]-3-prop-1-en-2-yloxan-2-yl]-4-(4-benzylpiperidin-1-yl)sulfonylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(2R,3S,5S,6R)-6-benzyl-5-[4-[benzyl(methyl)sulfamoyl]phenyl]-3-prop-1-en-2-yloxan-2-yl]-4-(4-benzylpiperidin-1-yl)sulfonylphenoxy]acetic acid
PubChem CID175659000
Molecular FormulaC49H54N2O8S2
Molecular Weight863.11 g/mol
Exact Mass862.33
IUPAC Name2-[2-[(2R,3S,5S,6R)-6-benzyl-5-[4-[benzyl(methyl)sulfamoyl]phenyl]-3-prop-1-en-2-yloxan-2-yl]-4-(4-benzylpiperidin-1-yl)sulfonylphenoxy]acetic acid
SMILESC=C(C)[C@@H]1C[C@@H](c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)[C@@H](Cc2ccccc2)O[C@H]1c1cc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)ccc1OCC(=O)O
InChIInChI=1S/C49H54N2O8S2/c1-35(2)43-32-44(40-19-21-41(22-20-40)60(54,55)50(3)33-39-17-11-6-12-18-39)47(30-37-15-9-5-10-16-37)59-49(43)45-31-42(23-24-46(45)58-34-48(52)53)61(56,57)51-27-25-38(26-28-51)29-36-13-7-4-8-14-36/h4-24,31,38,43-44,47,49H,1,25-30,32-34H2,2-3H3,(H,52,53)/t43-,44-,47+,49+/m0/s1
InChIKeyUVQKEFXVMLFYCA-LPMMJISFSA-N
XLogP8.66
TPSA130.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.11
LogP ≤ 58.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[2-[(2R,3S,5S,6R)-6-benzyl-5-[4-[benzyl(methyl)sulfamoyl]phenyl]-3-prop-1-en-2-yloxan-2-yl]-4-(4-benzylpiperidin-1-yl)sulfonylphenoxy]acetic acid with MolForge

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Related Compounds

2-[2-[(2R,3S,5S,6R)-5-[4-[benzyl(methyl)sulfamoyl]phenyl]-6-(2-methylpropyl)-3-prop-1-en-2-yloxan-2-yl]-4-(4-benzylpiperidin-1-yl)sulfonylphenoxy]acetic acid
CID 175658490
2-[4-(4-benzylpiperidin-1-yl)sulfonyl-2-[(2R,3S,5S,6R)-5-[4-[methyl(3-phenylpropyl)sulfamoyl]phenyl]-6-(2-methylpropyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid
CID 175659857
2-[2-[(2R,3S,5S,6R)-5-[5-[benzyl(methyl)sulfamoyl]-2-methoxyphenyl]-6-butyl-3-prop-1-en-2-yloxan-2-yl]-3-methyl-5-phenylphenoxy]acetic acid
CID 175656705
2-[2-[(2R,3S,5S,6R)-6-butyl-5-[2-methoxy-5-[methyl(2-phenoxyethyl)sulfamoyl]phenyl]-3-prop-1-en-2-yloxan-2-yl]-4-phenoxyphenoxy]acetic acid
CID 175655171
2-[2-[(2R,3S,4aR,8aR)-6-(4-phenylphenyl)sulfonyl-3-prop-1-en-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-2-yl]-4-(4-chloro-3,5-dimethylphenoxy)phenoxy]acetic acid
CID 175659279
4-benzyl-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine
CID 1254760
2-[4-(4-chloro-3,5-dimethylphenoxy)-2-[(2R,3S,5S,6R)-6-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-5-(4-chlorophenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid
CID 175655428
2-[2-[(2S,3R,5R,6R)-5-(2-chlorophenyl)-6-(4-fluorophenyl)-3-prop-1-en-2-yloxan-2-yl]-4-phenoxyphenoxy]acetic acid
CID 175661322
2-[4-bromo-2-[(2S,3R,5R,6S)-5-(2-chlorophenyl)-6-methyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid
CID 175655968
4-benzyl-1-(4-methoxy-3-nitrophenyl)sulfonylpiperidine
CID 2916851
1-[4-[5-(4-benzylpiperidin-1-yl)sulfonyl-2-methoxyphenyl]piperazin-1-yl]-2-methoxyethanone
CID 46088247
1-[4-[5-(4-benzylpiperidin-1-yl)sulfonyl-2-methoxyphenyl]piperazin-1-yl]-2-phenoxyethanone
CID 46088246

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R,3S,5S,6R)-6-benzyl-5-[4-[benzyl(methyl)sulfamoyl]phenyl]-3-prop-1-en-2-yloxan-2-yl]-4-(4-benzylpiperidin-1-yl)sulfonylphenoxy]acetic acid?
The IUPAC name of 2-[2-[(2R,3S,5S,6R)-6-benzyl-5-[4-[benzyl(methyl)sulfamoyl]phenyl]-3-prop-1-en-2-yloxan-2-yl]-4-(4-benzylpiperidin-1-yl)sulfonylphenoxy]acetic acid (CID 175659000) is 2-[2-[(2R,3S,5S,6R)-6-benzyl-5-[4-[benzyl(methyl)sulfamoyl]phenyl]-3-prop-1-en-2-yloxan-2-yl]-4-(4-benzylpiperidin-1-yl)sulfonylphenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(2R,3S,5S,6R)-6-benzyl-5-[4-[benzyl(methyl)sulfamoyl]phenyl]-3-prop-1-en-2-yloxan-2-yl]-4-(4-benzylpiperidin-1-yl)sulfonylphenoxy]acetic acid?
The canonical SMILES for 2-[2-[(2R,3S,5S,6R)-6-benzyl-5-[4-[benzyl(methyl)sulfamoyl]phenyl]-3-prop-1-en-2-yloxan-2-yl]-4-(4-benzylpiperidin-1-yl)sulfonylphenoxy]acetic acid is C=C(C)[C@@H]1C[C@@H](c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)[C@@H](Cc2ccccc2)O[C@H]1c1cc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-[(2R,3S,5S,6R)-6-benzyl-5-[4-[benzyl(methyl)sulfamoyl]phenyl]-3-prop-1-en-2-yloxan-2-yl]-4-(4-benzylpiperidin-1-yl)sulfonylphenoxy]acetic acid?
The InChIKey is UVQKEFXVMLFYCA-LPMMJISFSA-N. The full InChI is InChI=1S/C49H54N2O8S2/c1-35(2)43-32-44(40-19-21-41(22-20-40)60(54,55)50(3)33-39-17-11-6-12-18-39)47(30-37-15-9-5-10-16-37)59-49(43)45-31-42(23-24-46(45)58-34-48(52)53)61(56,57)51-27-25-38(26-28-51)29-36-13-7-4-8-14-36/h4-24,31,38,43-44,47,49H,1,25-30,32-34H2,2-3H3,(H,52,53)/t43-,44-,47+,49+/m0/s1.
What are the key properties of 2-[2-[(2R,3S,5S,6R)-6-benzyl-5-[4-[benzyl(methyl)sulfamoyl]phenyl]-3-prop-1-en-2-yloxan-2-yl]-4-(4-benzylpiperidin-1-yl)sulfonylphenoxy]acetic acid?
2-[2-[(2R,3S,5S,6R)-6-benzyl-5-[4-[benzyl(methyl)sulfamoyl]phenyl]-3-prop-1-en-2-yloxan-2-yl]-4-(4-benzylpiperidin-1-yl)sulfonylphenoxy]acetic acid has a molecular weight of 863.11 g/mol, XLogP of 8.66, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2R,3S,5S,6R)-6-benzyl-5-[4-[benzyl(methyl)sulfamoyl]phenyl]-3-prop-1-en-2-yloxan-2-yl]-4-(4-benzylpiperidin-1-yl)sulfonylphenoxy]acetic acid is sourced from PubChem (CID 175659000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).