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

C46H56N2O8S2 — CID 175658490

IUPAC2-[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
SMILESC=C(C)[C@@H]1C[C@@H](c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)[C@@H](CC(C)C)O[C@H]1c1cc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)ccc1OCC(=O)O
InChIInChI=1S/C46H56N2O8S2/c1-32(2)26-44-41(37-16-18-38(19-17-37)57(51,52)47(5)30-36-14-10-7-11-15-36)29-40(33(3)4)46(56-44)42-28-39(20-21-43(42)55-31-45(49)50)58(53,54)48-24-22-35(23-25-48)27-34-12-8-6-9-13-34/h6-21,28,32,35,40-41,44,46H,3,22-27,29-31H2,1-2,4-5H3,(H,49,50)/t40-,41-,44+,46+/m0/s1
InChIKeySQNVRRFOGAKQHJ-ZRVKAFQLSA-N
MW829.09 g/mol
LogP8.47
Rot. Bonds16

About 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

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 (PubChem CID 175658490) has the molecular formula C46H56N2O8S2 and a molecular weight of 829.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID175658490
Molecular FormulaC46H56N2O8S2
Molecular Weight829.09 g/mol
Exact Mass828.35
IUPAC Name2-[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
SMILESC=C(C)[C@@H]1C[C@@H](c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)[C@@H](CC(C)C)O[C@H]1c1cc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)ccc1OCC(=O)O
InChIInChI=1S/C46H56N2O8S2/c1-32(2)26-44-41(37-16-18-38(19-17-37)57(51,52)47(5)30-36-14-10-7-11-15-36)29-40(33(3)4)46(56-44)42-28-39(20-21-43(42)55-31-45(49)50)58(53,54)48-24-22-35(23-25-48)27-34-12-8-6-9-13-34/h6-21,28,32,35,40-41,44,46H,3,22-27,29-31H2,1-2,4-5H3,(H,49,50)/t40-,41-,44+,46+/m0/s1
InChIKeySQNVRRFOGAKQHJ-ZRVKAFQLSA-N
XLogP8.47
TPSA130.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.09
LogP ≤ 58.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
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)-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
1-[5-(4-benzylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 7436981

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)[C@@H]1C[C@@H](c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)[C@@H](CC(C)C)O[C@H]1c1cc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)ccc1OCC(=O)O.
What is the InChIKey of 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?
The InChIKey is SQNVRRFOGAKQHJ-ZRVKAFQLSA-N. The full InChI is InChI=1S/C46H56N2O8S2/c1-32(2)26-44-41(37-16-18-38(19-17-37)57(51,52)47(5)30-36-14-10-7-11-15-36)29-40(33(3)4)46(56-44)42-28-39(20-21-43(42)55-31-45(49)50)58(53,54)48-24-22-35(23-25-48)27-34-12-8-6-9-13-34/h6-21,28,32,35,40-41,44,46H,3,22-27,29-31H2,1-2,4-5H3,(H,49,50)/t40-,41-,44+,46+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 829.09 g/mol, XLogP of 8.47, 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)-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 is sourced from PubChem (CID 175658490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).