[2-[[3,3-dimethylbutanoyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate

C26H30N2O6S — CID 46135284

IUPAC[2-[[3,3-dimethylbutanoyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
SMILESCC(=O)Nc1ccc(S(=O)(=O)Oc2ccccc2CN(Cc2ccco2)C(=O)CC(C)(C)C)cc1
InChIInChI=1S/C26H30N2O6S/c1-19(29)27-21-11-13-23(14-12-21)35(31,32)34-24-10-6-5-8-20(24)17-28(18-22-9-7-15-33-22)25(30)16-26(2,3)4/h5-15H,16-18H2,1-4H3,(H,27,29)
InChIKeyYRCFXZLXHMBJQV-UHFFFAOYSA-N
MW498.60 g/mol
LogP4.97
Rot. Bonds9

About [2-[[3,3-dimethylbutanoyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate

[2-[[3,3-dimethylbutanoyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate (PubChem CID 46135284) has the molecular formula C26H30N2O6S and a molecular weight of 498.60 g/mol. Its IUPAC name is [2-[[3,3-dimethylbutanoyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate.

Molecular Properties

Compound Name[2-[[3,3-dimethylbutanoyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
PubChem CID46135284
Molecular FormulaC26H30N2O6S
Molecular Weight498.60 g/mol
Exact Mass498.18
IUPAC Name[2-[[3,3-dimethylbutanoyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
SMILESCC(=O)Nc1ccc(S(=O)(=O)Oc2ccccc2CN(Cc2ccco2)C(=O)CC(C)(C)C)cc1
InChIInChI=1S/C26H30N2O6S/c1-19(29)27-21-11-13-23(14-12-21)35(31,32)34-24-10-6-5-8-20(24)17-28(18-22-9-7-15-33-22)25(30)16-26(2,3)4/h5-15H,16-18H2,1-4H3,(H,27,29)
InChIKeyYRCFXZLXHMBJQV-UHFFFAOYSA-N
XLogP4.97
TPSA105.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.60
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[[[(2R)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 93301897
[4-chloro-2-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 71955427
[4-[[furan-2-ylmethyl-(2-methoxyacetyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 46135232
[2-[[(2-methoxyacetyl)-(2-methoxyethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 46135286
[2-[[furan-2-ylmethyl(3-methylbutanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 71959632
[2-[[cyclopropylmethyl(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 71956821
[5-[[(2,6-dichlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate
CID 175511109
[4-chloro-2-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 42812230
[2-[[[(2R)-butan-2-yl]-(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 93302030
[2-[[furan-2-carbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 71959622
2-[(4-acetamidophenyl)sulfonyl-(furan-2-ylmethyl)amino]-N-[(2-methoxyphenyl)methyl]acetamide
CID 16545227
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-N,N-bis(furan-2-ylmethyl)propanamide
CID 39408255

Frequently Asked Questions

What is the IUPAC name of [2-[[3,3-dimethylbutanoyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate?
The IUPAC name of [2-[[3,3-dimethylbutanoyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate (CID 46135284) is [2-[[3,3-dimethylbutanoyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate.
What is the SMILES notation for [2-[[3,3-dimethylbutanoyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate?
The canonical SMILES for [2-[[3,3-dimethylbutanoyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate is CC(=O)Nc1ccc(S(=O)(=O)Oc2ccccc2CN(Cc2ccco2)C(=O)CC(C)(C)C)cc1.
What is the InChIKey of [2-[[3,3-dimethylbutanoyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate?
The InChIKey is YRCFXZLXHMBJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O6S/c1-19(29)27-21-11-13-23(14-12-21)35(31,32)34-24-10-6-5-8-20(24)17-28(18-22-9-7-15-33-22)25(30)16-26(2,3)4/h5-15H,16-18H2,1-4H3,(H,27,29).
What are the key properties of [2-[[3,3-dimethylbutanoyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate?
[2-[[3,3-dimethylbutanoyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate has a molecular weight of 498.60 g/mol, XLogP of 4.97, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3,3-dimethylbutanoyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate is sourced from PubChem (CID 46135284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).