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

C21H22N2O5S2 — CID 3278573

IUPAC[4-[[furan-2-ylmethyl-[(4-methylsulfanylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
SMILESCSc1ccc(NC(=O)N(Cc2ccc(OS(C)(=O)=O)cc2)Cc2ccco2)cc1
InChIInChI=1S/C21H22N2O5S2/c1-29-20-11-7-17(8-12-20)22-21(24)23(15-19-4-3-13-27-19)14-16-5-9-18(10-6-16)28-30(2,25)26/h3-13H,14-15H2,1-2H3,(H,22,24)
InChIKeySVYRKPLZLRJSTP-UHFFFAOYSA-N
MW446.55 g/mol
LogP4.57
Rot. Bonds8

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

[4-[[furan-2-ylmethyl-[(4-methylsulfanylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate (PubChem CID 3278573) has the molecular formula C21H22N2O5S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is [4-[[furan-2-ylmethyl-[(4-methylsulfanylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[[furan-2-ylmethyl-[(4-methylsulfanylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
PubChem CID3278573
Molecular FormulaC21H22N2O5S2
Molecular Weight446.55 g/mol
Exact Mass446.10
IUPAC Name[4-[[furan-2-ylmethyl-[(4-methylsulfanylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
SMILESCSc1ccc(NC(=O)N(Cc2ccc(OS(C)(=O)=O)cc2)Cc2ccco2)cc1
InChIInChI=1S/C21H22N2O5S2/c1-29-20-11-7-17(8-12-20)22-21(24)23(15-19-4-3-13-27-19)14-16-5-9-18(10-6-16)28-30(2,25)26/h3-13H,14-15H2,1-2H3,(H,22,24)
InChIKeySVYRKPLZLRJSTP-UHFFFAOYSA-N
XLogP4.57
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.57
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

[4-[[furan-2-ylmethyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 4197444
[4-[[(3,4-dimethylphenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] ethanesulfonate
CID 4643429
[4-[[(3-fluorophenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] ethanesulfonate
CID 4599488
[5-[[furan-2-ylmethyl(phenylcarbamoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 46123678
[4-[[furan-2-ylmethyl-(4-methoxybenzoyl)amino]methyl]phenyl] methanesulfonate
CID 3367007
[3-[[(3-bromophenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
CID 5073921
[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
[4-[[furan-2-ylmethyl-(2-phenylcyclopropanecarbonyl)amino]methyl]phenyl] methanesulfonate
CID 4277765
[4-[[furan-2-ylmethyl-(2-methoxyacetyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 46135232
N-benzyl-N-(furan-2-ylmethyl)-2-[(4-methylsulfanylphenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]acetamide
CID 3433522
1-benzyl-3-[4-(2-cyanophenoxy)phenyl]-1-(furan-2-ylmethyl)urea
CID 60577721

Frequently Asked Questions

What is the IUPAC name of [4-[[furan-2-ylmethyl-[(4-methylsulfanylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [4-[[furan-2-ylmethyl-[(4-methylsulfanylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate (CID 3278573) is [4-[[furan-2-ylmethyl-[(4-methylsulfanylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[[furan-2-ylmethyl-[(4-methylsulfanylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[[furan-2-ylmethyl-[(4-methylsulfanylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate is CSc1ccc(NC(=O)N(Cc2ccc(OS(C)(=O)=O)cc2)Cc2ccco2)cc1.
What is the InChIKey of [4-[[furan-2-ylmethyl-[(4-methylsulfanylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate?
The InChIKey is SVYRKPLZLRJSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5S2/c1-29-20-11-7-17(8-12-20)22-21(24)23(15-19-4-3-13-27-19)14-16-5-9-18(10-6-16)28-30(2,25)26/h3-13H,14-15H2,1-2H3,(H,22,24).
What are the key properties of [4-[[furan-2-ylmethyl-[(4-methylsulfanylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate?
[4-[[furan-2-ylmethyl-[(4-methylsulfanylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate has a molecular weight of 446.55 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[furan-2-ylmethyl-[(4-methylsulfanylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 3278573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).