4-[[2-[1-(3,4-dihydroxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-5,6-dimethoxy-3-[(1-methylpiperidin-3-yl)methyl]-4-[(4-methylsulfonylphenyl)methyl]phenyl]methyl]benzenesulfonamide

C46H54N2O10S2 — CID 173163437

IUPAC4-[[2-[1-(3,4-dihydroxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-5,6-dimethoxy-3-[(1-methylpiperidin-3-yl)methyl]-4-[(4-methylsulfonylphenyl)methyl]phenyl]methyl]benzenesulfonamide
SMILESCOc1cc(CC(Cc2ccc(O)c(O)c2)c2c(CC3CCCN(C)C3)c(Cc3ccc(S(C)(=O)=O)cc3)c(OC)c(OC)c2Cc2ccc(S(N)(=O)=O)cc2)ccc1O
InChIInChI=1S/C46H54N2O10S2/c1-48-20-6-7-33(28-48)25-37-38(23-29-8-14-35(15-9-29)59(5,52)53)45(57-3)46(58-4)39(24-30-10-16-36(17-11-30)60(47,54)55)44(37)34(21-31-12-18-40(49)42(51)26-31)22-32-13-19-41(50)43(27-32)56-2/h8-19,26-27,33-34,49-51H,6-7,20-25,28H2,1-5H3,(H2,47,54,55)
InChIKeyVRHARUQTGFYYHJ-UHFFFAOYSA-N
MW859.08 g/mol
LogP6.51
Rot. Bonds16

About 4-[[2-[1-(3,4-dihydroxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-5,6-dimethoxy-3-[(1-methylpiperidin-3-yl)methyl]-4-[(4-methylsulfonylphenyl)methyl]phenyl]methyl]benzenesulfonamide

4-[[2-[1-(3,4-dihydroxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-5,6-dimethoxy-3-[(1-methylpiperidin-3-yl)methyl]-4-[(4-methylsulfonylphenyl)methyl]phenyl]methyl]benzenesulfonamide (PubChem CID 173163437) has the molecular formula C46H54N2O10S2 and a molecular weight of 859.08 g/mol. Its IUPAC name is 4-[[2-[1-(3,4-dihydroxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-5,6-dimethoxy-3-[(1-methylpiperidin-3-yl)methyl]-4-[(4-methylsulfonylphenyl)methyl]phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[2-[1-(3,4-dihydroxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-5,6-dimethoxy-3-[(1-methylpiperidin-3-yl)methyl]-4-[(4-methylsulfonylphenyl)methyl]phenyl]methyl]benzenesulfonamide
PubChem CID173163437
Molecular FormulaC46H54N2O10S2
Molecular Weight859.08 g/mol
Exact Mass858.32
IUPAC Name4-[[2-[1-(3,4-dihydroxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-5,6-dimethoxy-3-[(1-methylpiperidin-3-yl)methyl]-4-[(4-methylsulfonylphenyl)methyl]phenyl]methyl]benzenesulfonamide
SMILESCOc1cc(CC(Cc2ccc(O)c(O)c2)c2c(CC3CCCN(C)C3)c(Cc3ccc(S(C)(=O)=O)cc3)c(OC)c(OC)c2Cc2ccc(S(N)(=O)=O)cc2)ccc1O
InChIInChI=1S/C46H54N2O10S2/c1-48-20-6-7-33(28-48)25-37-38(23-29-8-14-35(15-9-29)59(5,52)53)45(57-3)46(58-4)39(24-30-10-16-36(17-11-30)60(47,54)55)44(37)34(21-31-12-18-40(49)42(51)26-31)22-32-13-19-41(50)43(27-32)56-2/h8-19,26-27,33-34,49-51H,6-7,20-25,28H2,1-5H3,(H2,47,54,55)
InChIKeyVRHARUQTGFYYHJ-UHFFFAOYSA-N
XLogP6.51
TPSA185.92 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500859.08
LogP ≤ 56.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[1-(3,4-dihydroxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-5,6-dimethoxy-3-[(1-methylpiperidin-3-yl)methyl]-4-[(4-methylsulfonylphenyl)methyl]phenyl]methyl]benzenesulfonamide?
The IUPAC name of 4-[[2-[1-(3,4-dihydroxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-5,6-dimethoxy-3-[(1-methylpiperidin-3-yl)methyl]-4-[(4-methylsulfonylphenyl)methyl]phenyl]methyl]benzenesulfonamide (CID 173163437) is 4-[[2-[1-(3,4-dihydroxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-5,6-dimethoxy-3-[(1-methylpiperidin-3-yl)methyl]-4-[(4-methylsulfonylphenyl)methyl]phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[2-[1-(3,4-dihydroxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-5,6-dimethoxy-3-[(1-methylpiperidin-3-yl)methyl]-4-[(4-methylsulfonylphenyl)methyl]phenyl]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[2-[1-(3,4-dihydroxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-5,6-dimethoxy-3-[(1-methylpiperidin-3-yl)methyl]-4-[(4-methylsulfonylphenyl)methyl]phenyl]methyl]benzenesulfonamide is COc1cc(CC(Cc2ccc(O)c(O)c2)c2c(CC3CCCN(C)C3)c(Cc3ccc(S(C)(=O)=O)cc3)c(OC)c(OC)c2Cc2ccc(S(N)(=O)=O)cc2)ccc1O.
What is the InChIKey of 4-[[2-[1-(3,4-dihydroxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-5,6-dimethoxy-3-[(1-methylpiperidin-3-yl)methyl]-4-[(4-methylsulfonylphenyl)methyl]phenyl]methyl]benzenesulfonamide?
The InChIKey is VRHARUQTGFYYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54N2O10S2/c1-48-20-6-7-33(28-48)25-37-38(23-29-8-14-35(15-9-29)59(5,52)53)45(57-3)46(58-4)39(24-30-10-16-36(17-11-30)60(47,54)55)44(37)34(21-31-12-18-40(49)42(51)26-31)22-32-13-19-41(50)43(27-32)56-2/h8-19,26-27,33-34,49-51H,6-7,20-25,28H2,1-5H3,(H2,47,54,55).
What are the key properties of 4-[[2-[1-(3,4-dihydroxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-5,6-dimethoxy-3-[(1-methylpiperidin-3-yl)methyl]-4-[(4-methylsulfonylphenyl)methyl]phenyl]methyl]benzenesulfonamide?
4-[[2-[1-(3,4-dihydroxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-5,6-dimethoxy-3-[(1-methylpiperidin-3-yl)methyl]-4-[(4-methylsulfonylphenyl)methyl]phenyl]methyl]benzenesulfonamide has a molecular weight of 859.08 g/mol, XLogP of 6.51, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[1-(3,4-dihydroxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-5,6-dimethoxy-3-[(1-methylpiperidin-3-yl)methyl]-4-[(4-methylsulfonylphenyl)methyl]phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 173163437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).