1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]-3-[[5-(phenoxymethyl)furan-2-carbonyl]amino]urea

C23H25N3O6S — CID 55578046

IUPAC1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]-3-[[5-(phenoxymethyl)furan-2-carbonyl]amino]urea
SMILESCC(c1ccc(S(C)(=O)=O)cc1)N(C)C(=O)NNC(=O)c1ccc(COc2ccccc2)o1
InChIInChI=1S/C23H25N3O6S/c1-16(17-9-12-20(13-10-17)33(3,29)30)26(2)23(28)25-24-22(27)21-14-11-19(32-21)15-31-18-7-5-4-6-8-18/h4-14,16H,15H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyXQVPIKRDACRCKB-UHFFFAOYSA-N
MW471.54 g/mol
LogP3.31
Rot. Bonds7

About 1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]-3-[[5-(phenoxymethyl)furan-2-carbonyl]amino]urea

1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]-3-[[5-(phenoxymethyl)furan-2-carbonyl]amino]urea (PubChem CID 55578046) has the molecular formula C23H25N3O6S and a molecular weight of 471.54 g/mol. Its IUPAC name is 1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]-3-[[5-(phenoxymethyl)furan-2-carbonyl]amino]urea.

Molecular Properties

Compound Name1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]-3-[[5-(phenoxymethyl)furan-2-carbonyl]amino]urea
PubChem CID55578046
Molecular FormulaC23H25N3O6S
Molecular Weight471.54 g/mol
Exact Mass471.15
IUPAC Name1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]-3-[[5-(phenoxymethyl)furan-2-carbonyl]amino]urea
SMILESCC(c1ccc(S(C)(=O)=O)cc1)N(C)C(=O)NNC(=O)c1ccc(COc2ccccc2)o1
InChIInChI=1S/C23H25N3O6S/c1-16(17-9-12-20(13-10-17)33(3,29)30)26(2)23(28)25-24-22(27)21-14-11-19(32-21)15-31-18-7-5-4-6-8-18/h4-14,16H,15H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyXQVPIKRDACRCKB-UHFFFAOYSA-N
XLogP3.31
TPSA117.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(4-methylsulfonylphenoxy)methyl]furan-2-carbohydrazide
CID 63568571
5-[(4-methylsulfonylphenoxy)methyl]furan-2-carboxylic acid
CID 43806772
N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-3-phenoxypropanamide
CID 75870195
3-benzyl-1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]urea
CID 134040552
N-methyl-5-[(4-methylphenoxy)methyl]-N-(1-phenylethyl)furan-2-carboxamide
CID 42943143
N-[4-[benzyl(methyl)sulfamoyl]phenyl]-5-(phenoxymethyl)furan-2-carboxamide
CID 26899209
N-methyl-5-(phenoxymethyl)furan-2-carboxamide
CID 7678218
N'-(2-methoxyacetyl)-5-(phenoxymethyl)furan-2-carbohydrazide
CID 31466053
N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-4-phenoxybenzamide
CID 42945823
4-methyl-N-[4-methyl-1-oxo-1-[2-[5-(phenoxymethyl)furan-2-carbonyl]hydrazinyl]pentan-2-yl]benzenesulfonamide
CID 42999187
N'-(4-methylbenzoyl)-5-(phenoxymethyl)furan-2-carbohydrazide
CID 7979169
4-acetyl-3,5-dimethyl-N'-[5-(phenoxymethyl)furan-2-carbonyl]-1H-pyrrole-2-carbohydrazide
CID 31466059

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]-3-[[5-(phenoxymethyl)furan-2-carbonyl]amino]urea?
The IUPAC name of 1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]-3-[[5-(phenoxymethyl)furan-2-carbonyl]amino]urea (CID 55578046) is 1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]-3-[[5-(phenoxymethyl)furan-2-carbonyl]amino]urea.
What is the SMILES notation for 1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]-3-[[5-(phenoxymethyl)furan-2-carbonyl]amino]urea?
The canonical SMILES for 1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]-3-[[5-(phenoxymethyl)furan-2-carbonyl]amino]urea is CC(c1ccc(S(C)(=O)=O)cc1)N(C)C(=O)NNC(=O)c1ccc(COc2ccccc2)o1.
What is the InChIKey of 1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]-3-[[5-(phenoxymethyl)furan-2-carbonyl]amino]urea?
The InChIKey is XQVPIKRDACRCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O6S/c1-16(17-9-12-20(13-10-17)33(3,29)30)26(2)23(28)25-24-22(27)21-14-11-19(32-21)15-31-18-7-5-4-6-8-18/h4-14,16H,15H2,1-3H3,(H,24,27)(H,25,28).
What are the key properties of 1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]-3-[[5-(phenoxymethyl)furan-2-carbonyl]amino]urea?
1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]-3-[[5-(phenoxymethyl)furan-2-carbonyl]amino]urea has a molecular weight of 471.54 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]-3-[[5-(phenoxymethyl)furan-2-carbonyl]amino]urea is sourced from PubChem (CID 55578046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).