1-cyclopropyl-3-(3-ethylsulfonylphenyl)-1-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]urea

C21H26N2O4S — CID 86973127

IUPAC1-cyclopropyl-3-(3-ethylsulfonylphenyl)-1-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]urea
SMILESCCS(=O)(=O)c1cccc(NC(=O)N(Cc2ccc(C3CC3C)o2)C2CC2)c1
InChIInChI=1S/C21H26N2O4S/c1-3-28(25,26)18-6-4-5-15(12-18)22-21(24)23(16-7-8-16)13-17-9-10-20(27-17)19-11-14(19)2/h4-6,9-10,12,14,16,19H,3,7-8,11,13H2,1-2H3,(H,22,24)
InChIKeyAHCRUMXIMKFCFV-UHFFFAOYSA-N
MW402.52 g/mol
LogP4.39
Rot. Bonds7

About 1-cyclopropyl-3-(3-ethylsulfonylphenyl)-1-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]urea

1-cyclopropyl-3-(3-ethylsulfonylphenyl)-1-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]urea (PubChem CID 86973127) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is 1-cyclopropyl-3-(3-ethylsulfonylphenyl)-1-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-cyclopropyl-3-(3-ethylsulfonylphenyl)-1-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]urea
PubChem CID86973127
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name1-cyclopropyl-3-(3-ethylsulfonylphenyl)-1-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]urea
SMILESCCS(=O)(=O)c1cccc(NC(=O)N(Cc2ccc(C3CC3C)o2)C2CC2)c1
InChIInChI=1S/C21H26N2O4S/c1-3-28(25,26)18-6-4-5-15(12-18)22-21(24)23(16-7-8-16)13-17-9-10-20(27-17)19-11-14(19)2/h4-6,9-10,12,14,16,19H,3,7-8,11,13H2,1-2H3,(H,22,24)
InChIKeyAHCRUMXIMKFCFV-UHFFFAOYSA-N
XLogP4.39
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-(3-ethylsulfonylphenyl)-1-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]urea?
The IUPAC name of 1-cyclopropyl-3-(3-ethylsulfonylphenyl)-1-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]urea (CID 86973127) is 1-cyclopropyl-3-(3-ethylsulfonylphenyl)-1-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]urea.
What is the SMILES notation for 1-cyclopropyl-3-(3-ethylsulfonylphenyl)-1-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]urea?
The canonical SMILES for 1-cyclopropyl-3-(3-ethylsulfonylphenyl)-1-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]urea is CCS(=O)(=O)c1cccc(NC(=O)N(Cc2ccc(C3CC3C)o2)C2CC2)c1.
What is the InChIKey of 1-cyclopropyl-3-(3-ethylsulfonylphenyl)-1-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]urea?
The InChIKey is AHCRUMXIMKFCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-3-28(25,26)18-6-4-5-15(12-18)22-21(24)23(16-7-8-16)13-17-9-10-20(27-17)19-11-14(19)2/h4-6,9-10,12,14,16,19H,3,7-8,11,13H2,1-2H3,(H,22,24).
What are the key properties of 1-cyclopropyl-3-(3-ethylsulfonylphenyl)-1-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]urea?
1-cyclopropyl-3-(3-ethylsulfonylphenyl)-1-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]urea has a molecular weight of 402.52 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-(3-ethylsulfonylphenyl)-1-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]urea is sourced from PubChem (CID 86973127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).