4-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide

C28H34N2O6S — CID 45101537

IUPAC4-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide
SMILESCC(C)Oc1cc(-c2ccc(CCN[C@@H](C)C(O)c3ccc(O)cc3)cc2)ccc1C(=O)NS(C)(=O)=O
InChIInChI=1S/C28H34N2O6S/c1-18(2)36-26-17-23(11-14-25(26)28(33)30-37(4,34)35)21-7-5-20(6-8-21)15-16-29-19(3)27(32)22-9-12-24(31)13-10-22/h5-14,17-19,27,29,31-32H,15-16H2,1-4H3,(H,30,33)/t19-,27?/m0/s1
InChIKeyRORJDCFUMCDAJV-JDEXWRGDSA-N
MW526.66 g/mol
LogP3.79
Rot. Bonds11

About 4-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide

4-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide (PubChem CID 45101537) has the molecular formula C28H34N2O6S and a molecular weight of 526.66 g/mol. Its IUPAC name is 4-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide.

Molecular Properties

Compound Name4-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide
PubChem CID45101537
Molecular FormulaC28H34N2O6S
Molecular Weight526.66 g/mol
Exact Mass526.21
IUPAC Name4-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide
SMILESCC(C)Oc1cc(-c2ccc(CCN[C@@H](C)C(O)c3ccc(O)cc3)cc2)ccc1C(=O)NS(C)(=O)=O
InChIInChI=1S/C28H34N2O6S/c1-18(2)36-26-17-23(11-14-25(26)28(33)30-37(4,34)35)21-7-5-20(6-8-21)15-16-29-19(3)27(32)22-9-12-24(31)13-10-22/h5-14,17-19,27,29,31-32H,15-16H2,1-4H3,(H,30,33)/t19-,27?/m0/s1
InChIKeyRORJDCFUMCDAJV-JDEXWRGDSA-N
XLogP3.79
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.66
LogP ≤ 53.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide?
The IUPAC name of 4-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide (CID 45101537) is 4-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide.
What is the SMILES notation for 4-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide?
The canonical SMILES for 4-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide is CC(C)Oc1cc(-c2ccc(CCN[C@@H](C)C(O)c3ccc(O)cc3)cc2)ccc1C(=O)NS(C)(=O)=O.
What is the InChIKey of 4-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide?
The InChIKey is RORJDCFUMCDAJV-JDEXWRGDSA-N. The full InChI is InChI=1S/C28H34N2O6S/c1-18(2)36-26-17-23(11-14-25(26)28(33)30-37(4,34)35)21-7-5-20(6-8-21)15-16-29-19(3)27(32)22-9-12-24(31)13-10-22/h5-14,17-19,27,29,31-32H,15-16H2,1-4H3,(H,30,33)/t19-,27?/m0/s1.
What are the key properties of 4-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide?
4-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide has a molecular weight of 526.66 g/mol, XLogP of 3.79, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide is sourced from PubChem (CID 45101537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).