About N-[4-[2-[[2-hydroxy-2-(1H-indol-5-yl)ethyl]amino]ethyl]phenyl]-4-(3-octyl-2-oxoimidazolidin-1-yl)benzenesulfonamide
N-[4-[2-[[2-hydroxy-2-(1H-indol-5-yl)ethyl]amino]ethyl]phenyl]-4-(3-octyl-2-oxoimidazolidin-1-yl)benzenesulfonamide (PubChem CID 19711333) has the molecular formula C35H45N5O4S
and a molecular weight of 631.84 g/mol. Its IUPAC name is N-[4-[2-[[2-hydroxy-2-(1H-indol-5-yl)ethyl]amino]ethyl]phenyl]-4-(3-octyl-2-oxoimidazolidin-1-yl)benzenesulfonamide.
Molecular Properties
| Compound Name | N-[4-[2-[[2-hydroxy-2-(1H-indol-5-yl)ethyl]amino]ethyl]phenyl]-4-(3-octyl-2-oxoimidazolidin-1-yl)benzenesulfonamide |
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| PubChem CID | 19711333 |
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| Molecular Formula | C35H45N5O4S |
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| Molecular Weight | 631.84 g/mol |
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| Exact Mass | 631.32 |
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| IUPAC Name | N-[4-[2-[[2-hydroxy-2-(1H-indol-5-yl)ethyl]amino]ethyl]phenyl]-4-(3-octyl-2-oxoimidazolidin-1-yl)benzenesulfonamide |
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| SMILES | CCCCCCCCN1CCN(c2ccc(S(=O)(=O)Nc3ccc(CCNCC(O)c4ccc5[nH]ccc5c4)cc3)cc2)C1=O |
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| InChI | InChI=1S/C35H45N5O4S/c1-2-3-4-5-6-7-22-39-23-24-40(35(39)42)31-13-15-32(16-14-31)45(43,44)38-30-11-8-27(9-12-30)18-20-36-26-34(41)29-10-17-33-28(25-29)19-21-37-33/h8-17,19,21,25,34,36-38,41H,2-7,18,20,22-24,26H2,1H3 |
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| InChIKey | BMGUDMNDCOYFPD-UHFFFAOYSA-N |
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| XLogP | 6.44 |
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| TPSA | 117.77 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 17 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 631.84 |
| LogP ≤ 5 | 6.44 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 5 |
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-[4-[2-[[2-hydroxy-2-(1H-indol-5-yl)ethyl]amino]ethyl]phenyl]-4-(3-octyl-2-oxoimidazolidin-1-yl)benzenesulfonamide?
The IUPAC name of N-[4-[2-[[2-hydroxy-2-(1H-indol-5-yl)ethyl]amino]ethyl]phenyl]-4-(3-octyl-2-oxoimidazolidin-1-yl)benzenesulfonamide (CID 19711333) is N-[4-[2-[[2-hydroxy-2-(1H-indol-5-yl)ethyl]amino]ethyl]phenyl]-4-(3-octyl-2-oxoimidazolidin-1-yl)benzenesulfonamide.
What is the SMILES notation for N-[4-[2-[[2-hydroxy-2-(1H-indol-5-yl)ethyl]amino]ethyl]phenyl]-4-(3-octyl-2-oxoimidazolidin-1-yl)benzenesulfonamide?
The canonical SMILES for N-[4-[2-[[2-hydroxy-2-(1H-indol-5-yl)ethyl]amino]ethyl]phenyl]-4-(3-octyl-2-oxoimidazolidin-1-yl)benzenesulfonamide is CCCCCCCCN1CCN(c2ccc(S(=O)(=O)Nc3ccc(CCNCC(O)c4ccc5[nH]ccc5c4)cc3)cc2)C1=O.
What is the InChIKey of N-[4-[2-[[2-hydroxy-2-(1H-indol-5-yl)ethyl]amino]ethyl]phenyl]-4-(3-octyl-2-oxoimidazolidin-1-yl)benzenesulfonamide?
The InChIKey is BMGUDMNDCOYFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N5O4S/c1-2-3-4-5-6-7-22-39-23-24-40(35(39)42)31-13-15-32(16-14-31)45(43,44)38-30-11-8-27(9-12-30)18-20-36-26-34(41)29-10-17-33-28(25-29)19-21-37-33/h8-17,19,21,25,34,36-38,41H,2-7,18,20,22-24,26H2,1H3.
What are the key properties of N-[4-[2-[[2-hydroxy-2-(1H-indol-5-yl)ethyl]amino]ethyl]phenyl]-4-(3-octyl-2-oxoimidazolidin-1-yl)benzenesulfonamide?
N-[4-[2-[[2-hydroxy-2-(1H-indol-5-yl)ethyl]amino]ethyl]phenyl]-4-(3-octyl-2-oxoimidazolidin-1-yl)benzenesulfonamide has a molecular weight of 631.84 g/mol, XLogP of 6.44, 17 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[2-hydroxy-2-(1H-indol-5-yl)ethyl]amino]ethyl]phenyl]-4-(3-octyl-2-oxoimidazolidin-1-yl)benzenesulfonamide is sourced from PubChem (CID 19711333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).