3-[(2S)-3-[2-[4-(benzenesulfonamido)phenyl]ethylamino]-2-hydroxypropoxy]benzenesulfonamide

C23H27N3O6S2 — CID 10323892

IUPAC3-[(2S)-3-[2-[4-(benzenesulfonamido)phenyl]ethylamino]-2-hydroxypropoxy]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(OC[C@@H](O)CNCCc2ccc(NS(=O)(=O)c3ccccc3)cc2)c1
InChIInChI=1S/C23H27N3O6S2/c24-33(28,29)23-8-4-5-21(15-23)32-17-20(27)16-25-14-13-18-9-11-19(12-10-18)26-34(30,31)22-6-2-1-3-7-22/h1-12,15,20,25-27H,13-14,16-17H2,(H2,24,28,29)/t20-/m0/s1
InChIKeyCVPJSQZQNBKALR-FQEVSTJZSA-N
MW505.62 g/mol
LogP1.71
Rot. Bonds12

About 3-[(2S)-3-[2-[4-(benzenesulfonamido)phenyl]ethylamino]-2-hydroxypropoxy]benzenesulfonamide

3-[(2S)-3-[2-[4-(benzenesulfonamido)phenyl]ethylamino]-2-hydroxypropoxy]benzenesulfonamide (PubChem CID 10323892) has the molecular formula C23H27N3O6S2 and a molecular weight of 505.62 g/mol. Its IUPAC name is 3-[(2S)-3-[2-[4-(benzenesulfonamido)phenyl]ethylamino]-2-hydroxypropoxy]benzenesulfonamide.

Molecular Properties

Compound Name3-[(2S)-3-[2-[4-(benzenesulfonamido)phenyl]ethylamino]-2-hydroxypropoxy]benzenesulfonamide
PubChem CID10323892
Molecular FormulaC23H27N3O6S2
Molecular Weight505.62 g/mol
Exact Mass505.13
IUPAC Name3-[(2S)-3-[2-[4-(benzenesulfonamido)phenyl]ethylamino]-2-hydroxypropoxy]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(OC[C@@H](O)CNCCc2ccc(NS(=O)(=O)c3ccccc3)cc2)c1
InChIInChI=1S/C23H27N3O6S2/c24-33(28,29)23-8-4-5-21(15-23)32-17-20(27)16-25-14-13-18-9-11-19(12-10-18)26-34(30,31)22-6-2-1-3-7-22/h1-12,15,20,25-27H,13-14,16-17H2,(H2,24,28,29)/t20-/m0/s1
InChIKeyCVPJSQZQNBKALR-FQEVSTJZSA-N
XLogP1.71
TPSA147.82 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 51.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]-4-iodobenzenesulfonamide
CID 16118894
N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide
CID 10028830
4-Bromo-N-(4-{2-[(S)-2-hydroxy-3-(4-hydroxy-phenoxy)-propylamino]-ethyl}-phenyl)-benzenesulfonamide
CID 10075383
[4-(4-{2-[(S)-2-Hydroxy-3-(4-hydroxy-phenoxy)-propylamino]-ethyl}-phenylsulfamoyl)-phenyl]-carbamic acid methyl ester
CID 44268556
N-[4-(2-{[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino}ethyl)phenyl]-2,3-dihydro-1H-indole-5-sulfonamide
CID 44298804
2-Phenyl-ethanesulfonic acid (4-{2-[(S)-2-hydroxy-3-(4-hydroxy-phenoxy)-propylamino]-ethyl}-phenyl)-amide
CID 9912580
(S)-N-(4-(2-(2-hydroxy-3-(4-hydroxyphenoxy)propylamino)ethyl)phenyl)benzenesulfonamide
CID 9933039
N-[4-({[2-hydroxy-3-(3-methylphenoxy)propyl]amino}methyl)phenyl]methanesulfonamide
CID 14739889
N-[4-[[(2-hydroxy-3-phenoxypropyl)amino]methyl]phenyl]methanesulfonamide
CID 14739890
N-[4-({2-Hydroxy-3-[4-(2-methoxy-ethyl)-phenoxy]-propylamino}-methyl)-phenyl]-methanesulfonamide
CID 14739891
N-(4-{2-[(S)-2-Hydroxy-3-(4-hydroxy-phenoxy)-propylamino]-ethyl}-phenyl)-4-methyl-benzenesulfonamide
CID 44268320
N-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]naphthalene-2-sulfonamide
CID 44268341

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-3-[2-[4-(benzenesulfonamido)phenyl]ethylamino]-2-hydroxypropoxy]benzenesulfonamide?
The IUPAC name of 3-[(2S)-3-[2-[4-(benzenesulfonamido)phenyl]ethylamino]-2-hydroxypropoxy]benzenesulfonamide (CID 10323892) is 3-[(2S)-3-[2-[4-(benzenesulfonamido)phenyl]ethylamino]-2-hydroxypropoxy]benzenesulfonamide.
What is the SMILES notation for 3-[(2S)-3-[2-[4-(benzenesulfonamido)phenyl]ethylamino]-2-hydroxypropoxy]benzenesulfonamide?
The canonical SMILES for 3-[(2S)-3-[2-[4-(benzenesulfonamido)phenyl]ethylamino]-2-hydroxypropoxy]benzenesulfonamide is NS(=O)(=O)c1cccc(OC[C@@H](O)CNCCc2ccc(NS(=O)(=O)c3ccccc3)cc2)c1.
What is the InChIKey of 3-[(2S)-3-[2-[4-(benzenesulfonamido)phenyl]ethylamino]-2-hydroxypropoxy]benzenesulfonamide?
The InChIKey is CVPJSQZQNBKALR-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H27N3O6S2/c24-33(28,29)23-8-4-5-21(15-23)32-17-20(27)16-25-14-13-18-9-11-19(12-10-18)26-34(30,31)22-6-2-1-3-7-22/h1-12,15,20,25-27H,13-14,16-17H2,(H2,24,28,29)/t20-/m0/s1.
What are the key properties of 3-[(2S)-3-[2-[4-(benzenesulfonamido)phenyl]ethylamino]-2-hydroxypropoxy]benzenesulfonamide?
3-[(2S)-3-[2-[4-(benzenesulfonamido)phenyl]ethylamino]-2-hydroxypropoxy]benzenesulfonamide has a molecular weight of 505.62 g/mol, XLogP of 1.71, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-3-[2-[4-(benzenesulfonamido)phenyl]ethylamino]-2-hydroxypropoxy]benzenesulfonamide is sourced from PubChem (CID 10323892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).