3-[(E)-2-(4-fluorophenyl)ethenyl]sulfonyl-1-(3-propan-2-yloxyphenyl)-1-propylurea

C21H25FN2O4S — CID 22751037

IUPAC3-[(E)-2-(4-fluorophenyl)ethenyl]sulfonyl-1-(3-propan-2-yloxyphenyl)-1-propylurea
SMILESCCCN(C(=O)NS(=O)(=O)/C=C/c1ccc(F)cc1)c1cccc(OC(C)C)c1
InChIInChI=1S/C21H25FN2O4S/c1-4-13-24(19-6-5-7-20(15-19)28-16(2)3)21(25)23-29(26,27)14-12-17-8-10-18(22)11-9-17/h5-12,14-16H,4,13H2,1-3H3,(H,23,25)/b14-12+
InChIKeyYZBDGKNUZZUSJU-WYMLVPIESA-N
MW420.51 g/mol
LogP4.54
Rot. Bonds8

About 3-[(E)-2-(4-fluorophenyl)ethenyl]sulfonyl-1-(3-propan-2-yloxyphenyl)-1-propylurea

3-[(E)-2-(4-fluorophenyl)ethenyl]sulfonyl-1-(3-propan-2-yloxyphenyl)-1-propylurea (PubChem CID 22751037) has the molecular formula C21H25FN2O4S and a molecular weight of 420.51 g/mol. Its IUPAC name is 3-[(E)-2-(4-fluorophenyl)ethenyl]sulfonyl-1-(3-propan-2-yloxyphenyl)-1-propylurea.

Molecular Properties

Compound Name3-[(E)-2-(4-fluorophenyl)ethenyl]sulfonyl-1-(3-propan-2-yloxyphenyl)-1-propylurea
PubChem CID22751037
Molecular FormulaC21H25FN2O4S
Molecular Weight420.51 g/mol
Exact Mass420.15
IUPAC Name3-[(E)-2-(4-fluorophenyl)ethenyl]sulfonyl-1-(3-propan-2-yloxyphenyl)-1-propylurea
SMILESCCCN(C(=O)NS(=O)(=O)/C=C/c1ccc(F)cc1)c1cccc(OC(C)C)c1
InChIInChI=1S/C21H25FN2O4S/c1-4-13-24(19-6-5-7-20(15-19)28-16(2)3)21(25)23-29(26,27)14-12-17-8-10-18(22)11-9-17/h5-12,14-16H,4,13H2,1-3H3,(H,23,25)/b14-12+
InChIKeyYZBDGKNUZZUSJU-WYMLVPIESA-N
XLogP4.54
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,1-diphenyl-3-[(E)-2-(3-propan-2-yloxyphenyl)ethenyl]sulfonylurea
CID 22751109
(E)-3-(4-fluorophenyl)-N-[(3-propan-2-yloxyphenyl)methyl]prop-2-enamide
CID 99996359
N-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-N'-(2-phenylethenylsulfonyl)propanediamide
CID 68511463
2-(2-cyanoethyl)-N-(4-fluorophenyl)-N'-(2-phenylethenylsulfonyl)-N-propan-2-ylpropanediamide
CID 68510500
N-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl]-N-pentan-3-yl-N'-(2-phenylethenylsulfonyl)propanediamide
CID 68506234
2-cyclopentyl-N-(4-fluorophenyl)-N'-(2-phenylethenylsulfonyl)-N-propan-2-ylpropanediamide
CID 68506181
N-[(4-fluorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 53288234
4-(3-methyl-N-methylsulfonylanilino)-N-(3-propan-2-yloxyphenyl)butanamide
CID 9180922
1-(3-ethoxyphenyl)-1-propylurea
CID 3032093
2-(4-fluorophenoxy)-N-(3-propan-2-yloxyphenyl)butanamide
CID 43876065
ethyl-[3-[phenyl(propyl)carbamoyl]oxyphenyl]carbamic acid
CID 57057134
2-(cyanomethyl)-N-ethyl-N-phenyl-N'-(2-phenylethenylsulfonyl)propanediamide
CID 68507368

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(4-fluorophenyl)ethenyl]sulfonyl-1-(3-propan-2-yloxyphenyl)-1-propylurea?
The IUPAC name of 3-[(E)-2-(4-fluorophenyl)ethenyl]sulfonyl-1-(3-propan-2-yloxyphenyl)-1-propylurea (CID 22751037) is 3-[(E)-2-(4-fluorophenyl)ethenyl]sulfonyl-1-(3-propan-2-yloxyphenyl)-1-propylurea.
What is the SMILES notation for 3-[(E)-2-(4-fluorophenyl)ethenyl]sulfonyl-1-(3-propan-2-yloxyphenyl)-1-propylurea?
The canonical SMILES for 3-[(E)-2-(4-fluorophenyl)ethenyl]sulfonyl-1-(3-propan-2-yloxyphenyl)-1-propylurea is CCCN(C(=O)NS(=O)(=O)/C=C/c1ccc(F)cc1)c1cccc(OC(C)C)c1.
What is the InChIKey of 3-[(E)-2-(4-fluorophenyl)ethenyl]sulfonyl-1-(3-propan-2-yloxyphenyl)-1-propylurea?
The InChIKey is YZBDGKNUZZUSJU-WYMLVPIESA-N. The full InChI is InChI=1S/C21H25FN2O4S/c1-4-13-24(19-6-5-7-20(15-19)28-16(2)3)21(25)23-29(26,27)14-12-17-8-10-18(22)11-9-17/h5-12,14-16H,4,13H2,1-3H3,(H,23,25)/b14-12+.
What are the key properties of 3-[(E)-2-(4-fluorophenyl)ethenyl]sulfonyl-1-(3-propan-2-yloxyphenyl)-1-propylurea?
3-[(E)-2-(4-fluorophenyl)ethenyl]sulfonyl-1-(3-propan-2-yloxyphenyl)-1-propylurea has a molecular weight of 420.51 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(4-fluorophenyl)ethenyl]sulfonyl-1-(3-propan-2-yloxyphenyl)-1-propylurea is sourced from PubChem (CID 22751037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).