N-[[3-[(2S)-3-[2-[4-(benzenesulfonamido)phenyl]ethylamino]-2-hydroxypropoxy]phenyl]methyl]acetamide

C26H31N3O5S — CID 10028830

IUPACN-[[3-[(2S)-3-[2-[4-(benzenesulfonamido)phenyl]ethylamino]-2-hydroxypropoxy]phenyl]methyl]acetamide
SMILESCC(=O)NCc1cccc(OC[C@@H](O)CNCCc2ccc(NS(=O)(=O)c3ccccc3)cc2)c1
InChIInChI=1S/C26H31N3O5S/c1-20(30)28-17-22-6-5-7-25(16-22)34-19-24(31)18-27-15-14-21-10-12-23(13-11-21)29-35(32,33)26-8-3-2-4-9-26/h2-13,16,24,27,29,31H,14-15,17-19H2,1H3,(H,28,30)/t24-/m0/s1
InChIKeyAWIONHVPTYTSHZ-DEOSSOPVSA-N
MW497.62 g/mol
LogP2.70
Rot. Bonds13

About N-[[3-[(2S)-3-[2-[4-(benzenesulfonamido)phenyl]ethylamino]-2-hydroxypropoxy]phenyl]methyl]acetamide

N-[[3-[(2S)-3-[2-[4-(benzenesulfonamido)phenyl]ethylamino]-2-hydroxypropoxy]phenyl]methyl]acetamide (PubChem CID 10028830) has the molecular formula C26H31N3O5S and a molecular weight of 497.62 g/mol. Its IUPAC name is N-[[3-[(2S)-3-[2-[4-(benzenesulfonamido)phenyl]ethylamino]-2-hydroxypropoxy]phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[3-[(2S)-3-[2-[4-(benzenesulfonamido)phenyl]ethylamino]-2-hydroxypropoxy]phenyl]methyl]acetamide
PubChem CID10028830
Molecular FormulaC26H31N3O5S
Molecular Weight497.62 g/mol
Exact Mass497.20
IUPAC NameN-[[3-[(2S)-3-[2-[4-(benzenesulfonamido)phenyl]ethylamino]-2-hydroxypropoxy]phenyl]methyl]acetamide
SMILESCC(=O)NCc1cccc(OC[C@@H](O)CNCCc2ccc(NS(=O)(=O)c3ccccc3)cc2)c1
InChIInChI=1S/C26H31N3O5S/c1-20(30)28-17-22-6-5-7-25(16-22)34-19-24(31)18-27-15-14-21-10-12-23(13-11-21)29-35(32,33)26-8-3-2-4-9-26/h2-13,16,24,27,29,31H,14-15,17-19H2,1H3,(H,28,30)/t24-/m0/s1
InChIKeyAWIONHVPTYTSHZ-DEOSSOPVSA-N
XLogP2.70
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[(2S)-3-[2-[4-(benzenesulfonamido)phenyl]ethylamino]-2-hydroxypropoxy]phenyl]methyl]acetamide?
The IUPAC name of N-[[3-[(2S)-3-[2-[4-(benzenesulfonamido)phenyl]ethylamino]-2-hydroxypropoxy]phenyl]methyl]acetamide (CID 10028830) is N-[[3-[(2S)-3-[2-[4-(benzenesulfonamido)phenyl]ethylamino]-2-hydroxypropoxy]phenyl]methyl]acetamide.
What is the SMILES notation for N-[[3-[(2S)-3-[2-[4-(benzenesulfonamido)phenyl]ethylamino]-2-hydroxypropoxy]phenyl]methyl]acetamide?
The canonical SMILES for N-[[3-[(2S)-3-[2-[4-(benzenesulfonamido)phenyl]ethylamino]-2-hydroxypropoxy]phenyl]methyl]acetamide is CC(=O)NCc1cccc(OC[C@@H](O)CNCCc2ccc(NS(=O)(=O)c3ccccc3)cc2)c1.
What is the InChIKey of N-[[3-[(2S)-3-[2-[4-(benzenesulfonamido)phenyl]ethylamino]-2-hydroxypropoxy]phenyl]methyl]acetamide?
The InChIKey is AWIONHVPTYTSHZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H31N3O5S/c1-20(30)28-17-22-6-5-7-25(16-22)34-19-24(31)18-27-15-14-21-10-12-23(13-11-21)29-35(32,33)26-8-3-2-4-9-26/h2-13,16,24,27,29,31H,14-15,17-19H2,1H3,(H,28,30)/t24-/m0/s1.
What are the key properties of N-[[3-[(2S)-3-[2-[4-(benzenesulfonamido)phenyl]ethylamino]-2-hydroxypropoxy]phenyl]methyl]acetamide?
N-[[3-[(2S)-3-[2-[4-(benzenesulfonamido)phenyl]ethylamino]-2-hydroxypropoxy]phenyl]methyl]acetamide has a molecular weight of 497.62 g/mol, XLogP of 2.70, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(2S)-3-[2-[4-(benzenesulfonamido)phenyl]ethylamino]-2-hydroxypropoxy]phenyl]methyl]acetamide is sourced from PubChem (CID 10028830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).