[4-[[furan-2-ylmethyl-(4-methoxybenzoyl)amino]methyl]phenyl] methanesulfonate

C21H21NO6S — CID 3367007

IUPAC[4-[[furan-2-ylmethyl-(4-methoxybenzoyl)amino]methyl]phenyl] methanesulfonate
SMILESCOc1ccc(C(=O)N(Cc2ccc(OS(C)(=O)=O)cc2)Cc2ccco2)cc1
InChIInChI=1S/C21H21NO6S/c1-26-18-11-7-17(8-12-18)21(23)22(15-20-4-3-13-27-20)14-16-5-9-19(10-6-16)28-29(2,24)25/h3-13H,14-15H2,1-2H3
InChIKeyDXXCABDXBAKJLX-UHFFFAOYSA-N
MW415.47 g/mol
LogP3.47
Rot. Bonds8

About [4-[[furan-2-ylmethyl-(4-methoxybenzoyl)amino]methyl]phenyl] methanesulfonate

[4-[[furan-2-ylmethyl-(4-methoxybenzoyl)amino]methyl]phenyl] methanesulfonate (PubChem CID 3367007) has the molecular formula C21H21NO6S and a molecular weight of 415.47 g/mol. Its IUPAC name is [4-[[furan-2-ylmethyl-(4-methoxybenzoyl)amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[[furan-2-ylmethyl-(4-methoxybenzoyl)amino]methyl]phenyl] methanesulfonate
PubChem CID3367007
Molecular FormulaC21H21NO6S
Molecular Weight415.47 g/mol
Exact Mass415.11
IUPAC Name[4-[[furan-2-ylmethyl-(4-methoxybenzoyl)amino]methyl]phenyl] methanesulfonate
SMILESCOc1ccc(C(=O)N(Cc2ccc(OS(C)(=O)=O)cc2)Cc2ccco2)cc1
InChIInChI=1S/C21H21NO6S/c1-26-18-11-7-17(8-12-18)21(23)22(15-20-4-3-13-27-20)14-16-5-9-19(10-6-16)28-29(2,24)25/h3-13H,14-15H2,1-2H3
InChIKeyDXXCABDXBAKJLX-UHFFFAOYSA-N
XLogP3.47
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(furan-2-ylmethyl)-N-[[4-(4-methoxyphenyl)phenyl]methyl]benzamide
CID 59260608
[5-[[(4-fluorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 3379948
[3-[[(4-fluorobenzoyl)-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
CID 42775425
[3-[[furan-2-ylmethyl-(4-methoxybenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4667822
[4-[[furan-2-ylmethyl-(2-phenylcyclopropanecarbonyl)amino]methyl]phenyl] methanesulfonate
CID 4277765
[4-[[furan-2-ylmethyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 4197444
N,N-bis(furan-2-ylmethyl)-2-(4-methoxyphenyl)acetamide
CID 52548109
[4-[[furan-2-ylmethyl-[(4-methylsulfanylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 3278573
[3-[[furan-2-ylmethyl(naphthalene-1-carbonyl)amino]methyl]phenyl] methanesulfonate
CID 42775438
ethyl 2-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoacetate
CID 3847451
[5-[[furan-2-ylmethyl(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 3959774
N-benzyl-N-(furan-2-ylmethyl)-6-methoxypyridine-3-carboxamide
CID 34907486

Frequently Asked Questions

What is the IUPAC name of [4-[[furan-2-ylmethyl-(4-methoxybenzoyl)amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [4-[[furan-2-ylmethyl-(4-methoxybenzoyl)amino]methyl]phenyl] methanesulfonate (CID 3367007) is [4-[[furan-2-ylmethyl-(4-methoxybenzoyl)amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[[furan-2-ylmethyl-(4-methoxybenzoyl)amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[[furan-2-ylmethyl-(4-methoxybenzoyl)amino]methyl]phenyl] methanesulfonate is COc1ccc(C(=O)N(Cc2ccc(OS(C)(=O)=O)cc2)Cc2ccco2)cc1.
What is the InChIKey of [4-[[furan-2-ylmethyl-(4-methoxybenzoyl)amino]methyl]phenyl] methanesulfonate?
The InChIKey is DXXCABDXBAKJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO6S/c1-26-18-11-7-17(8-12-18)21(23)22(15-20-4-3-13-27-20)14-16-5-9-19(10-6-16)28-29(2,24)25/h3-13H,14-15H2,1-2H3.
What are the key properties of [4-[[furan-2-ylmethyl-(4-methoxybenzoyl)amino]methyl]phenyl] methanesulfonate?
[4-[[furan-2-ylmethyl-(4-methoxybenzoyl)amino]methyl]phenyl] methanesulfonate has a molecular weight of 415.47 g/mol, XLogP of 3.47, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[furan-2-ylmethyl-(4-methoxybenzoyl)amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 3367007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).