N-[5-[1-[2,2-bis(4-methoxyphenyl)ethylamino]-2-hydroxypropoxy]-2-hydroxyphenyl]benzenesulfonamide

C31H34N2O7S — CID 70144041

IUPACN-[5-[1-[2,2-bis(4-methoxyphenyl)ethylamino]-2-hydroxypropoxy]-2-hydroxyphenyl]benzenesulfonamide
SMILESCOc1ccc(C(CNC(Oc2ccc(O)c(NS(=O)(=O)c3ccccc3)c2)C(C)O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C31H34N2O7S/c1-21(34)31(40-26-17-18-30(35)29(19-26)33-41(36,37)27-7-5-4-6-8-27)32-20-28(22-9-13-24(38-2)14-10-22)23-11-15-25(39-3)16-12-23/h4-19,21,28,31-35H,20H2,1-3H3
InChIKeyOAIWAFKTYMMQCV-UHFFFAOYSA-N
MW578.69 g/mol
LogP4.72
Rot. Bonds13

About N-[5-[1-[2,2-bis(4-methoxyphenyl)ethylamino]-2-hydroxypropoxy]-2-hydroxyphenyl]benzenesulfonamide

N-[5-[1-[2,2-bis(4-methoxyphenyl)ethylamino]-2-hydroxypropoxy]-2-hydroxyphenyl]benzenesulfonamide (PubChem CID 70144041) has the molecular formula C31H34N2O7S and a molecular weight of 578.69 g/mol. Its IUPAC name is N-[5-[1-[2,2-bis(4-methoxyphenyl)ethylamino]-2-hydroxypropoxy]-2-hydroxyphenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[5-[1-[2,2-bis(4-methoxyphenyl)ethylamino]-2-hydroxypropoxy]-2-hydroxyphenyl]benzenesulfonamide
PubChem CID70144041
Molecular FormulaC31H34N2O7S
Molecular Weight578.69 g/mol
Exact Mass578.21
IUPAC NameN-[5-[1-[2,2-bis(4-methoxyphenyl)ethylamino]-2-hydroxypropoxy]-2-hydroxyphenyl]benzenesulfonamide
SMILESCOc1ccc(C(CNC(Oc2ccc(O)c(NS(=O)(=O)c3ccccc3)c2)C(C)O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C31H34N2O7S/c1-21(34)31(40-26-17-18-30(35)29(19-26)33-41(36,37)27-7-5-4-6-8-27)32-20-28(22-9-13-24(38-2)14-10-22)23-11-15-25(39-3)16-12-23/h4-19,21,28,31-35H,20H2,1-3H3
InChIKeyOAIWAFKTYMMQCV-UHFFFAOYSA-N
XLogP4.72
TPSA126.35 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.69
LogP ≤ 54.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[5-[(2S)-3-[3,3-bis(4-hydroxyphenyl)propylamino]-2-hydroxypropoxy]-2-hydroxyphenyl]benzenesulfonamide
CID 91136445
4-fluoro-N-[2-hydroxy-5-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-1-phenoxypropyl]amino]propyl]phenyl]benzenesulfonamide
CID 70034937
N-(2,2-diphenylethyl)-4-methoxybenzenesulfonamide
CID 25041291
N-[2-[2-(1-hydroxyethyl)phenyl]phenyl]-4-methoxybenzenesulfonamide
CID 69255044
3-(benzenesulfonamido)-N-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]benzamide
CID 18928962
N-[2-hydroxy-5-[(2-methoxyphenyl)sulfamoyl]phenyl]-2-(4-methoxyphenoxy)propanamide
CID 46510189
N-[4-hydroxy-3-(4-methoxyphenyl)sulfonyl-5-methyl-2-propan-2-ylphenyl]benzenesulfonamide
CID 3950145
N-(2-butan-2-ylphenyl)-4-methoxybenzenesulfonamide
CID 3862587
N-[4-hydroxy-5-(4-methoxyphenyl)sulfonyl-2-methylphenyl]benzenesulfonamide
CID 3950293
(2S)-N-[2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]phenyl]-2-methylbutanamide
CID 25335054
N-(2-hydroxy-5-methoxyphenyl)-2-methylpropane-1-sulfonamide
CID 113256472
3-[(2-chlorophenyl)sulfamoyl]-N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]benzamide
CID 55655492

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-[2,2-bis(4-methoxyphenyl)ethylamino]-2-hydroxypropoxy]-2-hydroxyphenyl]benzenesulfonamide?
The IUPAC name of N-[5-[1-[2,2-bis(4-methoxyphenyl)ethylamino]-2-hydroxypropoxy]-2-hydroxyphenyl]benzenesulfonamide (CID 70144041) is N-[5-[1-[2,2-bis(4-methoxyphenyl)ethylamino]-2-hydroxypropoxy]-2-hydroxyphenyl]benzenesulfonamide.
What is the SMILES notation for N-[5-[1-[2,2-bis(4-methoxyphenyl)ethylamino]-2-hydroxypropoxy]-2-hydroxyphenyl]benzenesulfonamide?
The canonical SMILES for N-[5-[1-[2,2-bis(4-methoxyphenyl)ethylamino]-2-hydroxypropoxy]-2-hydroxyphenyl]benzenesulfonamide is COc1ccc(C(CNC(Oc2ccc(O)c(NS(=O)(=O)c3ccccc3)c2)C(C)O)c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[5-[1-[2,2-bis(4-methoxyphenyl)ethylamino]-2-hydroxypropoxy]-2-hydroxyphenyl]benzenesulfonamide?
The InChIKey is OAIWAFKTYMMQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O7S/c1-21(34)31(40-26-17-18-30(35)29(19-26)33-41(36,37)27-7-5-4-6-8-27)32-20-28(22-9-13-24(38-2)14-10-22)23-11-15-25(39-3)16-12-23/h4-19,21,28,31-35H,20H2,1-3H3.
What are the key properties of N-[5-[1-[2,2-bis(4-methoxyphenyl)ethylamino]-2-hydroxypropoxy]-2-hydroxyphenyl]benzenesulfonamide?
N-[5-[1-[2,2-bis(4-methoxyphenyl)ethylamino]-2-hydroxypropoxy]-2-hydroxyphenyl]benzenesulfonamide has a molecular weight of 578.69 g/mol, XLogP of 4.72, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-[2,2-bis(4-methoxyphenyl)ethylamino]-2-hydroxypropoxy]-2-hydroxyphenyl]benzenesulfonamide is sourced from PubChem (CID 70144041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).