N-[2-hydroxy-5-[1-hydroxy-2-[[1-(4-methoxyphenyl)-2-phenylethyl]amino]ethyl]phenyl]methanesulfonamide

C24H28N2O5S — CID 19073138

IUPACN-[2-hydroxy-5-[1-hydroxy-2-[[1-(4-methoxyphenyl)-2-phenylethyl]amino]ethyl]phenyl]methanesulfonamide
SMILESCOc1ccc(C(Cc2ccccc2)NCC(O)c2ccc(O)c(NS(C)(=O)=O)c2)cc1
InChIInChI=1S/C24H28N2O5S/c1-31-20-11-8-18(9-12-20)21(14-17-6-4-3-5-7-17)25-16-24(28)19-10-13-23(27)22(15-19)26-32(2,29)30/h3-13,15,21,24-28H,14,16H2,1-2H3
InChIKeyVSZCPPJUXDZYLB-UHFFFAOYSA-N
MW456.56 g/mol
LogP3.38
Rot. Bonds10

About N-[2-hydroxy-5-[1-hydroxy-2-[[1-(4-methoxyphenyl)-2-phenylethyl]amino]ethyl]phenyl]methanesulfonamide

N-[2-hydroxy-5-[1-hydroxy-2-[[1-(4-methoxyphenyl)-2-phenylethyl]amino]ethyl]phenyl]methanesulfonamide (PubChem CID 19073138) has the molecular formula C24H28N2O5S and a molecular weight of 456.56 g/mol. Its IUPAC name is N-[2-hydroxy-5-[1-hydroxy-2-[[1-(4-methoxyphenyl)-2-phenylethyl]amino]ethyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-hydroxy-5-[1-hydroxy-2-[[1-(4-methoxyphenyl)-2-phenylethyl]amino]ethyl]phenyl]methanesulfonamide
PubChem CID19073138
Molecular FormulaC24H28N2O5S
Molecular Weight456.56 g/mol
Exact Mass456.17
IUPAC NameN-[2-hydroxy-5-[1-hydroxy-2-[[1-(4-methoxyphenyl)-2-phenylethyl]amino]ethyl]phenyl]methanesulfonamide
SMILESCOc1ccc(C(Cc2ccccc2)NCC(O)c2ccc(O)c(NS(C)(=O)=O)c2)cc1
InChIInChI=1S/C24H28N2O5S/c1-31-20-11-8-18(9-12-20)21(14-17-6-4-3-5-7-17)25-16-24(28)19-10-13-23(27)22(15-19)26-32(2,29)30/h3-13,15,21,24-28H,14,16H2,1-2H3
InChIKeyVSZCPPJUXDZYLB-UHFFFAOYSA-N
XLogP3.38
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.56
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-5-[1-hydroxy-2-[[1-(4-methoxyphenyl)-2-phenylethyl]amino]ethyl]phenyl]methanesulfonamide?
The IUPAC name of N-[2-hydroxy-5-[1-hydroxy-2-[[1-(4-methoxyphenyl)-2-phenylethyl]amino]ethyl]phenyl]methanesulfonamide (CID 19073138) is N-[2-hydroxy-5-[1-hydroxy-2-[[1-(4-methoxyphenyl)-2-phenylethyl]amino]ethyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-hydroxy-5-[1-hydroxy-2-[[1-(4-methoxyphenyl)-2-phenylethyl]amino]ethyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-hydroxy-5-[1-hydroxy-2-[[1-(4-methoxyphenyl)-2-phenylethyl]amino]ethyl]phenyl]methanesulfonamide is COc1ccc(C(Cc2ccccc2)NCC(O)c2ccc(O)c(NS(C)(=O)=O)c2)cc1.
What is the InChIKey of N-[2-hydroxy-5-[1-hydroxy-2-[[1-(4-methoxyphenyl)-2-phenylethyl]amino]ethyl]phenyl]methanesulfonamide?
The InChIKey is VSZCPPJUXDZYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O5S/c1-31-20-11-8-18(9-12-20)21(14-17-6-4-3-5-7-17)25-16-24(28)19-10-13-23(27)22(15-19)26-32(2,29)30/h3-13,15,21,24-28H,14,16H2,1-2H3.
What are the key properties of N-[2-hydroxy-5-[1-hydroxy-2-[[1-(4-methoxyphenyl)-2-phenylethyl]amino]ethyl]phenyl]methanesulfonamide?
N-[2-hydroxy-5-[1-hydroxy-2-[[1-(4-methoxyphenyl)-2-phenylethyl]amino]ethyl]phenyl]methanesulfonamide has a molecular weight of 456.56 g/mol, XLogP of 3.38, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-5-[1-hydroxy-2-[[1-(4-methoxyphenyl)-2-phenylethyl]amino]ethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 19073138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).