[5-[[cyclobutanecarbonyl-[2-(dimethylamino)ethyl]amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate

C25H33N3O6S — CID 83283067

IUPAC[5-[[cyclobutanecarbonyl-[2-(dimethylamino)ethyl]amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate
SMILESCOc1ccc(CN(CCN(C)C)C(=O)C2CCC2)cc1OS(=O)(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C25H33N3O6S/c1-18(29)26-21-9-11-22(12-10-21)35(31,32)34-24-16-19(8-13-23(24)33-4)17-28(15-14-27(2)3)25(30)20-6-5-7-20/h8-13,16,20H,5-7,14-15,17H2,1-4H3,(H,26,29)
InChIKeyLCFYULFCUNUEJY-UHFFFAOYSA-N
MW503.62 g/mol
LogP3.11
Rot. Bonds11

About [5-[[cyclobutanecarbonyl-[2-(dimethylamino)ethyl]amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate

[5-[[cyclobutanecarbonyl-[2-(dimethylamino)ethyl]amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate (PubChem CID 83283067) has the molecular formula C25H33N3O6S and a molecular weight of 503.62 g/mol. Its IUPAC name is [5-[[cyclobutanecarbonyl-[2-(dimethylamino)ethyl]amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate.

Molecular Properties

Compound Name[5-[[cyclobutanecarbonyl-[2-(dimethylamino)ethyl]amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate
PubChem CID83283067
Molecular FormulaC25H33N3O6S
Molecular Weight503.62 g/mol
Exact Mass503.21
IUPAC Name[5-[[cyclobutanecarbonyl-[2-(dimethylamino)ethyl]amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate
SMILESCOc1ccc(CN(CCN(C)C)C(=O)C2CCC2)cc1OS(=O)(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C25H33N3O6S/c1-18(29)26-21-9-11-22(12-10-21)35(31,32)34-24-16-19(8-13-23(24)33-4)17-28(15-14-27(2)3)25(30)20-6-5-7-20/h8-13,16,20H,5-7,14-15,17H2,1-4H3,(H,26,29)
InChIKeyLCFYULFCUNUEJY-UHFFFAOYSA-N
XLogP3.11
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.62
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[5-[[tert-butylcarbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate
CID 93301886
[2-methoxy-5-[[(2-methoxyacetyl)-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 93301861
[5-[[2-(dimethylamino)ethyl-(2-methoxyacetyl)amino]methyl]-2-methoxyphenyl] 4-methoxybenzenesulfonate
CID 42811566
[5-[[(2-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate
CID 46135347
[5-[[[(2S)-butan-2-yl]-(2-methylpropanoyl)amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate
CID 93302015
[5-[[(2,6-dichlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate
CID 175511109
[4-chloro-2-[[cyclobutanecarbonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 93304394
[3-[[(2-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 42811387
[5-[[acetyl(cyclopropyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate
CID 71955437
[5-[[cyclopropylmethyl(ethylcarbamoyl)amino]methyl]-2-methoxyphenyl] 4-methoxybenzenesulfonate
CID 71954824
[2-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 46135288
[5-[[(3,4-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 3703673

Frequently Asked Questions

What is the IUPAC name of [5-[[cyclobutanecarbonyl-[2-(dimethylamino)ethyl]amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate?
The IUPAC name of [5-[[cyclobutanecarbonyl-[2-(dimethylamino)ethyl]amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate (CID 83283067) is [5-[[cyclobutanecarbonyl-[2-(dimethylamino)ethyl]amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate.
What is the SMILES notation for [5-[[cyclobutanecarbonyl-[2-(dimethylamino)ethyl]amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate?
The canonical SMILES for [5-[[cyclobutanecarbonyl-[2-(dimethylamino)ethyl]amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate is COc1ccc(CN(CCN(C)C)C(=O)C2CCC2)cc1OS(=O)(=O)c1ccc(NC(C)=O)cc1.
What is the InChIKey of [5-[[cyclobutanecarbonyl-[2-(dimethylamino)ethyl]amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate?
The InChIKey is LCFYULFCUNUEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O6S/c1-18(29)26-21-9-11-22(12-10-21)35(31,32)34-24-16-19(8-13-23(24)33-4)17-28(15-14-27(2)3)25(30)20-6-5-7-20/h8-13,16,20H,5-7,14-15,17H2,1-4H3,(H,26,29).
What are the key properties of [5-[[cyclobutanecarbonyl-[2-(dimethylamino)ethyl]amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate?
[5-[[cyclobutanecarbonyl-[2-(dimethylamino)ethyl]amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate has a molecular weight of 503.62 g/mol, XLogP of 3.11, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[cyclobutanecarbonyl-[2-(dimethylamino)ethyl]amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate is sourced from PubChem (CID 83283067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).