[4-[[(3,4-dimethylphenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] ethanesulfonate

C23H26N2O5S — CID 4643429

IUPAC[4-[[(3,4-dimethylphenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1ccc(CN(Cc2ccco2)C(=O)Nc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C23H26N2O5S/c1-4-31(27,28)30-21-11-8-19(9-12-21)15-25(16-22-6-5-13-29-22)23(26)24-20-10-7-17(2)18(3)14-20/h5-14H,4,15-16H2,1-3H3,(H,24,26)
InChIKeyURIADIOWXHRNMG-UHFFFAOYSA-N
MW442.54 g/mol
LogP4.86
Rot. Bonds8

About [4-[[(3,4-dimethylphenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] ethanesulfonate

[4-[[(3,4-dimethylphenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] ethanesulfonate (PubChem CID 4643429) has the molecular formula C23H26N2O5S and a molecular weight of 442.54 g/mol. Its IUPAC name is [4-[[(3,4-dimethylphenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] ethanesulfonate.

Molecular Properties

Compound Name[4-[[(3,4-dimethylphenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] ethanesulfonate
PubChem CID4643429
Molecular FormulaC23H26N2O5S
Molecular Weight442.54 g/mol
Exact Mass442.16
IUPAC Name[4-[[(3,4-dimethylphenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1ccc(CN(Cc2ccco2)C(=O)Nc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C23H26N2O5S/c1-4-31(27,28)30-21-11-8-19(9-12-21)15-25(16-22-6-5-13-29-22)23(26)24-20-10-7-17(2)18(3)14-20/h5-14H,4,15-16H2,1-3H3,(H,24,26)
InChIKeyURIADIOWXHRNMG-UHFFFAOYSA-N
XLogP4.86
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[[(3-fluorophenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] ethanesulfonate
CID 4599488
[4-[[furan-2-ylmethyl-[(4-methylsulfanylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 3278573
N-benzyl-2-[(3,4-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-(furan-2-ylmethyl)acetamide
CID 3379104
2-[(3,4-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide
CID 4573036
3-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-1-[(5-methylfuran-2-yl)methyl]urea
CID 1058724
1-(furan-2-ylmethyl)-1-[(4-phenoxyphenyl)methyl]-3-(2,4,6-trimethylphenyl)urea
CID 67698513
[4-[[furan-2-ylmethyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] ethanesulfonate
CID 93110683
[5-[[furan-2-ylmethyl(phenylcarbamoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 46123678
[4-[[(4-chlorophenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4163172
1-(1,3-benzodioxol-5-ylmethyl)-1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)urea
CID 42724349
[3-[[(3-bromophenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
CID 5073921
[4-[[furan-2-ylmethyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 4197444

Frequently Asked Questions

What is the IUPAC name of [4-[[(3,4-dimethylphenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] ethanesulfonate?
The IUPAC name of [4-[[(3,4-dimethylphenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] ethanesulfonate (CID 4643429) is [4-[[(3,4-dimethylphenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] ethanesulfonate.
What is the SMILES notation for [4-[[(3,4-dimethylphenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] ethanesulfonate?
The canonical SMILES for [4-[[(3,4-dimethylphenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] ethanesulfonate is CCS(=O)(=O)Oc1ccc(CN(Cc2ccco2)C(=O)Nc2ccc(C)c(C)c2)cc1.
What is the InChIKey of [4-[[(3,4-dimethylphenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] ethanesulfonate?
The InChIKey is URIADIOWXHRNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5S/c1-4-31(27,28)30-21-11-8-19(9-12-21)15-25(16-22-6-5-13-29-22)23(26)24-20-10-7-17(2)18(3)14-20/h5-14H,4,15-16H2,1-3H3,(H,24,26).
What are the key properties of [4-[[(3,4-dimethylphenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] ethanesulfonate?
[4-[[(3,4-dimethylphenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] ethanesulfonate has a molecular weight of 442.54 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3,4-dimethylphenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] ethanesulfonate is sourced from PubChem (CID 4643429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).