4-[(1R)-1-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-hydroxyethyl]-2-(dimethylsulfamoylamino)-1-hydroxybenzene

C24H29N3O6S — CID 70145237

IUPAC4-[(1R)-1-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-hydroxyethyl]-2-(dimethylsulfamoylamino)-1-hydroxybenzene
SMILESCN(C)S(=O)(=O)Nc1cc([C@H](CO)NCC(c2ccc(O)cc2)c2ccc(O)cc2)ccc1O
InChIInChI=1S/C24H29N3O6S/c1-27(2)34(32,33)26-22-13-18(7-12-24(22)31)23(15-28)25-14-21(16-3-8-19(29)9-4-16)17-5-10-20(30)11-6-17/h3-13,21,23,25-26,28-31H,14-15H2,1-2H3/t23-/m0/s1
InChIKeyFLXPNKHMLCYUNZ-QHCPKHFHSA-N
MW487.58 g/mol
LogP2.48
Rot. Bonds10

About 4-[(1R)-1-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-hydroxyethyl]-2-(dimethylsulfamoylamino)-1-hydroxybenzene

4-[(1R)-1-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-hydroxyethyl]-2-(dimethylsulfamoylamino)-1-hydroxybenzene (PubChem CID 70145237) has the molecular formula C24H29N3O6S and a molecular weight of 487.58 g/mol. Its IUPAC name is 4-[(1R)-1-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-hydroxyethyl]-2-(dimethylsulfamoylamino)-1-hydroxybenzene.

Molecular Properties

Compound Name4-[(1R)-1-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-hydroxyethyl]-2-(dimethylsulfamoylamino)-1-hydroxybenzene
PubChem CID70145237
Molecular FormulaC24H29N3O6S
Molecular Weight487.58 g/mol
Exact Mass487.18
IUPAC Name4-[(1R)-1-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-hydroxyethyl]-2-(dimethylsulfamoylamino)-1-hydroxybenzene
SMILESCN(C)S(=O)(=O)Nc1cc([C@H](CO)NCC(c2ccc(O)cc2)c2ccc(O)cc2)ccc1O
InChIInChI=1S/C24H29N3O6S/c1-27(2)34(32,33)26-22-13-18(7-12-24(22)31)23(15-28)25-14-21(16-3-8-19(29)9-4-16)17-5-10-20(30)11-6-17/h3-13,21,23,25-26,28-31H,14-15H2,1-2H3/t23-/m0/s1
InChIKeyFLXPNKHMLCYUNZ-QHCPKHFHSA-N
XLogP2.48
TPSA142.36 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.58
LogP ≤ 52.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-hydroxyethyl]-2-(dimethylsulfamoylamino)-1-hydroxybenzene?
The IUPAC name of 4-[(1R)-1-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-hydroxyethyl]-2-(dimethylsulfamoylamino)-1-hydroxybenzene (CID 70145237) is 4-[(1R)-1-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-hydroxyethyl]-2-(dimethylsulfamoylamino)-1-hydroxybenzene.
What is the SMILES notation for 4-[(1R)-1-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-hydroxyethyl]-2-(dimethylsulfamoylamino)-1-hydroxybenzene?
The canonical SMILES for 4-[(1R)-1-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-hydroxyethyl]-2-(dimethylsulfamoylamino)-1-hydroxybenzene is CN(C)S(=O)(=O)Nc1cc([C@H](CO)NCC(c2ccc(O)cc2)c2ccc(O)cc2)ccc1O.
What is the InChIKey of 4-[(1R)-1-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-hydroxyethyl]-2-(dimethylsulfamoylamino)-1-hydroxybenzene?
The InChIKey is FLXPNKHMLCYUNZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H29N3O6S/c1-27(2)34(32,33)26-22-13-18(7-12-24(22)31)23(15-28)25-14-21(16-3-8-19(29)9-4-16)17-5-10-20(30)11-6-17/h3-13,21,23,25-26,28-31H,14-15H2,1-2H3/t23-/m0/s1.
What are the key properties of 4-[(1R)-1-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-hydroxyethyl]-2-(dimethylsulfamoylamino)-1-hydroxybenzene?
4-[(1R)-1-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-hydroxyethyl]-2-(dimethylsulfamoylamino)-1-hydroxybenzene has a molecular weight of 487.58 g/mol, XLogP of 2.48, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-hydroxyethyl]-2-(dimethylsulfamoylamino)-1-hydroxybenzene is sourced from PubChem (CID 70145237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).