N-[4-[3-[benzyl-[2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]-3-methylbutyl]phenyl]benzenesulfonamide

C34H41N3O7S2 — CID 154725445

IUPACN-[4-[3-[benzyl-[2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]-3-methylbutyl]phenyl]benzenesulfonamide
SMILESCC(C)(CCc1ccc(NS(=O)(=O)c2ccccc2)cc1)N(Cc1ccccc1)CC(O)COc1ccc(O)c(NS(C)(=O)=O)c1
InChIInChI=1S/C34H41N3O7S2/c1-34(2,21-20-26-14-16-28(17-15-26)35-46(42,43)31-12-8-5-9-13-31)37(23-27-10-6-4-7-11-27)24-29(38)25-44-30-18-19-33(39)32(22-30)36-45(3,40)41/h4-19,22,29,35-36,38-39H,20-21,23-25H2,1-3H3
InChIKeyIMZLLKAENOVIGC-UHFFFAOYSA-N
MW667.85 g/mol
LogP5.22
Rot. Bonds16

About N-[4-[3-[benzyl-[2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]-3-methylbutyl]phenyl]benzenesulfonamide

N-[4-[3-[benzyl-[2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]-3-methylbutyl]phenyl]benzenesulfonamide (PubChem CID 154725445) has the molecular formula C34H41N3O7S2 and a molecular weight of 667.85 g/mol. Its IUPAC name is N-[4-[3-[benzyl-[2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]-3-methylbutyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[3-[benzyl-[2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]-3-methylbutyl]phenyl]benzenesulfonamide
PubChem CID154725445
Molecular FormulaC34H41N3O7S2
Molecular Weight667.85 g/mol
Exact Mass667.24
IUPAC NameN-[4-[3-[benzyl-[2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]-3-methylbutyl]phenyl]benzenesulfonamide
SMILESCC(C)(CCc1ccc(NS(=O)(=O)c2ccccc2)cc1)N(Cc1ccccc1)CC(O)COc1ccc(O)c(NS(C)(=O)=O)c1
InChIInChI=1S/C34H41N3O7S2/c1-34(2,21-20-26-14-16-28(17-15-26)35-46(42,43)31-12-8-5-9-13-31)37(23-27-10-6-4-7-11-27)24-29(38)25-44-30-18-19-33(39)32(22-30)36-45(3,40)41/h4-19,22,29,35-36,38-39H,20-21,23-25H2,1-3H3
InChIKeyIMZLLKAENOVIGC-UHFFFAOYSA-N
XLogP5.22
TPSA145.27 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.85
LogP ≤ 55.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[3-(3,4-dimethoxy-N-propan-2-ylanilino)-2-hydroxypropoxy]-2-hydroxyphenyl]methanesulfonamide
CID 21484500
N-[5-[(2S)-3-[3,3-bis(4-hydroxyphenyl)propylamino]-2-hydroxypropoxy]-2-hydroxyphenyl]benzenesulfonamide
CID 91136445
4-tert-butyl-N-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]benzenesulfonamide
CID 59879605
1-[benzyl(tert-butyl)amino]-3-phenoxypropan-2-ol
CID 4994762
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
[4-[(2R)-2-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]propyl]phenyl]-(phenoxymethyl)phosphinic acid
CID 56998172
N-[5-[(2S)-3-[2-[4-[diphenyl(phosphoroso)methoxy]phenyl]ethylamino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]benzenesulfonamide
CID 67702293
4-chloro-N-[5-[3-[[(1S)-3-(3-chloro-4-hydroxyphenyl)-1-hydroxypropyl]amino]-2-hydroxypropoxy]-2-hydroxyphenyl]benzenesulfonamide
CID 70036150
N-[5-[(2R)-3-[benzyl-[4-(4-hydroxyphenyl)cyclohexyl]amino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]methanesulfonamide
CID 69198025
N-[4-[(2S)-2-hydroxy-3-[2-(4-hydroxyphenyl)ethylamino]propoxy]phenyl]methanesulfonamide
CID 25107693
N-[4-[(5S)-5-hydroxy-6-(1H-pyrrol-3-yloxy)hexyl]phenyl]benzenesulfonamide
CID 59955288

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[benzyl-[2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]-3-methylbutyl]phenyl]benzenesulfonamide?
The IUPAC name of N-[4-[3-[benzyl-[2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]-3-methylbutyl]phenyl]benzenesulfonamide (CID 154725445) is N-[4-[3-[benzyl-[2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]-3-methylbutyl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-[4-[3-[benzyl-[2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]-3-methylbutyl]phenyl]benzenesulfonamide?
The canonical SMILES for N-[4-[3-[benzyl-[2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]-3-methylbutyl]phenyl]benzenesulfonamide is CC(C)(CCc1ccc(NS(=O)(=O)c2ccccc2)cc1)N(Cc1ccccc1)CC(O)COc1ccc(O)c(NS(C)(=O)=O)c1.
What is the InChIKey of N-[4-[3-[benzyl-[2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]-3-methylbutyl]phenyl]benzenesulfonamide?
The InChIKey is IMZLLKAENOVIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N3O7S2/c1-34(2,21-20-26-14-16-28(17-15-26)35-46(42,43)31-12-8-5-9-13-31)37(23-27-10-6-4-7-11-27)24-29(38)25-44-30-18-19-33(39)32(22-30)36-45(3,40)41/h4-19,22,29,35-36,38-39H,20-21,23-25H2,1-3H3.
What are the key properties of N-[4-[3-[benzyl-[2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]-3-methylbutyl]phenyl]benzenesulfonamide?
N-[4-[3-[benzyl-[2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]-3-methylbutyl]phenyl]benzenesulfonamide has a molecular weight of 667.85 g/mol, XLogP of 5.22, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[benzyl-[2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]-3-methylbutyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 154725445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).