N-[5-[(2S)-3-[3,3-bis(4-hydroxyphenyl)propylamino]-2-hydroxypropoxy]-2-hydroxyphenyl]benzenesulfonamide

C30H32N2O7S — CID 91136445

IUPACN-[5-[(2S)-3-[3,3-bis(4-hydroxyphenyl)propylamino]-2-hydroxypropoxy]-2-hydroxyphenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cc(OC[C@@H](O)CNCCC(c2ccc(O)cc2)c2ccc(O)cc2)ccc1O)c1ccccc1
InChIInChI=1S/C30H32N2O7S/c33-23-10-6-21(7-11-23)28(22-8-12-24(34)13-9-22)16-17-31-19-25(35)20-39-26-14-15-30(36)29(18-26)32-40(37,38)27-4-2-1-3-5-27/h1-15,18,25,28,31-36H,16-17,19-20H2/t25-/m0/s1
InChIKeyFMLOETUMBPGYAF-VWLOTQADSA-N
MW564.66 g/mol
LogP4.16
Rot. Bonds13

About N-[5-[(2S)-3-[3,3-bis(4-hydroxyphenyl)propylamino]-2-hydroxypropoxy]-2-hydroxyphenyl]benzenesulfonamide

N-[5-[(2S)-3-[3,3-bis(4-hydroxyphenyl)propylamino]-2-hydroxypropoxy]-2-hydroxyphenyl]benzenesulfonamide (PubChem CID 91136445) has the molecular formula C30H32N2O7S and a molecular weight of 564.66 g/mol. Its IUPAC name is N-[5-[(2S)-3-[3,3-bis(4-hydroxyphenyl)propylamino]-2-hydroxypropoxy]-2-hydroxyphenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[5-[(2S)-3-[3,3-bis(4-hydroxyphenyl)propylamino]-2-hydroxypropoxy]-2-hydroxyphenyl]benzenesulfonamide
PubChem CID91136445
Molecular FormulaC30H32N2O7S
Molecular Weight564.66 g/mol
Exact Mass564.19
IUPAC NameN-[5-[(2S)-3-[3,3-bis(4-hydroxyphenyl)propylamino]-2-hydroxypropoxy]-2-hydroxyphenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cc(OC[C@@H](O)CNCCC(c2ccc(O)cc2)c2ccc(O)cc2)ccc1O)c1ccccc1
InChIInChI=1S/C30H32N2O7S/c33-23-10-6-21(7-11-23)28(22-8-12-24(34)13-9-22)16-17-31-19-25(35)20-39-26-14-15-30(36)29(18-26)32-40(37,38)27-4-2-1-3-5-27/h1-15,18,25,28,31-36H,16-17,19-20H2/t25-/m0/s1
InChIKeyFMLOETUMBPGYAF-VWLOTQADSA-N
XLogP4.16
TPSA148.35 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.66
LogP ≤ 54.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[(2S)-3-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-hydroxypropoxy]-2-(hydroxymethyl)phenol
CID 91460621
N-[5-[(2S)-3-[2-[4-[diphenyl(phosphoroso)methoxy]phenyl]ethylamino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]benzenesulfonamide
CID 67702293
4-[2-hydroxy-3-[2-(phenylsulfamoylamino)ethylamino]propoxy]phenol
CID 12681876
N-[5-[1-[2,2-bis(4-methoxyphenyl)ethylamino]-2-hydroxypropoxy]-2-hydroxyphenyl]benzenesulfonamide
CID 70144041
4-chloro-N-[5-[3-[[(1S)-3-(3-chloro-4-hydroxyphenyl)-1-hydroxypropyl]amino]-2-hydroxypropoxy]-2-hydroxyphenyl]benzenesulfonamide
CID 70036150
bis(methyl N-[4-[3-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-1-[4-(methoxycarbonylamino)phenyl]propyl]phenyl]carbamate);sulfate
CID 10213827
N-[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]propyl]phenyl]benzenesulfonamide
CID 19384973
N-[4-[(2S)-2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]propyl]phenyl]benzenesulfonamide
CID 67809552
N-[4-[3-[benzyl-[2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]-3-methylbutyl]phenyl]benzenesulfonamide
CID 154725445
1-[4,4-bis(4-methoxyphenyl)butylamino]-3-phenoxypropan-2-ol
CID 11604503
4-tert-butyl-N-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]benzenesulfonamide
CID 59879605
4-[2-hydroxy-3-(2-hydroxyethylamino)propoxy]phenol
CID 11481559

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2S)-3-[3,3-bis(4-hydroxyphenyl)propylamino]-2-hydroxypropoxy]-2-hydroxyphenyl]benzenesulfonamide?
The IUPAC name of N-[5-[(2S)-3-[3,3-bis(4-hydroxyphenyl)propylamino]-2-hydroxypropoxy]-2-hydroxyphenyl]benzenesulfonamide (CID 91136445) is N-[5-[(2S)-3-[3,3-bis(4-hydroxyphenyl)propylamino]-2-hydroxypropoxy]-2-hydroxyphenyl]benzenesulfonamide.
What is the SMILES notation for N-[5-[(2S)-3-[3,3-bis(4-hydroxyphenyl)propylamino]-2-hydroxypropoxy]-2-hydroxyphenyl]benzenesulfonamide?
The canonical SMILES for N-[5-[(2S)-3-[3,3-bis(4-hydroxyphenyl)propylamino]-2-hydroxypropoxy]-2-hydroxyphenyl]benzenesulfonamide is O=S(=O)(Nc1cc(OC[C@@H](O)CNCCC(c2ccc(O)cc2)c2ccc(O)cc2)ccc1O)c1ccccc1.
What is the InChIKey of N-[5-[(2S)-3-[3,3-bis(4-hydroxyphenyl)propylamino]-2-hydroxypropoxy]-2-hydroxyphenyl]benzenesulfonamide?
The InChIKey is FMLOETUMBPGYAF-VWLOTQADSA-N. The full InChI is InChI=1S/C30H32N2O7S/c33-23-10-6-21(7-11-23)28(22-8-12-24(34)13-9-22)16-17-31-19-25(35)20-39-26-14-15-30(36)29(18-26)32-40(37,38)27-4-2-1-3-5-27/h1-15,18,25,28,31-36H,16-17,19-20H2/t25-/m0/s1.
What are the key properties of N-[5-[(2S)-3-[3,3-bis(4-hydroxyphenyl)propylamino]-2-hydroxypropoxy]-2-hydroxyphenyl]benzenesulfonamide?
N-[5-[(2S)-3-[3,3-bis(4-hydroxyphenyl)propylamino]-2-hydroxypropoxy]-2-hydroxyphenyl]benzenesulfonamide has a molecular weight of 564.66 g/mol, XLogP of 4.16, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2S)-3-[3,3-bis(4-hydroxyphenyl)propylamino]-2-hydroxypropoxy]-2-hydroxyphenyl]benzenesulfonamide is sourced from PubChem (CID 91136445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).