3-(3,4-dichlorophenyl)-1-[3-[(4-fluorophenyl)sulfonylamino]propyl]-1-phenylurea

C22H20Cl2FN3O3S — CID 42705928

IUPAC3-(3,4-dichlorophenyl)-1-[3-[(4-fluorophenyl)sulfonylamino]propyl]-1-phenylurea
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)N(CCCNS(=O)(=O)c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C22H20Cl2FN3O3S/c23-20-12-9-17(15-21(20)24)27-22(29)28(18-5-2-1-3-6-18)14-4-13-26-32(30,31)19-10-7-16(25)8-11-19/h1-3,5-12,15,26H,4,13-14H2,(H,27,29)
InChIKeyRRHSZZWPHYEQBT-UHFFFAOYSA-N
MW496.39 g/mol
LogP5.54
Rot. Bonds8

About 3-(3,4-dichlorophenyl)-1-[3-[(4-fluorophenyl)sulfonylamino]propyl]-1-phenylurea

3-(3,4-dichlorophenyl)-1-[3-[(4-fluorophenyl)sulfonylamino]propyl]-1-phenylurea (PubChem CID 42705928) has the molecular formula C22H20Cl2FN3O3S and a molecular weight of 496.39 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-1-[3-[(4-fluorophenyl)sulfonylamino]propyl]-1-phenylurea.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-1-[3-[(4-fluorophenyl)sulfonylamino]propyl]-1-phenylurea
PubChem CID42705928
Molecular FormulaC22H20Cl2FN3O3S
Molecular Weight496.39 g/mol
Exact Mass495.06
IUPAC Name3-(3,4-dichlorophenyl)-1-[3-[(4-fluorophenyl)sulfonylamino]propyl]-1-phenylurea
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)N(CCCNS(=O)(=O)c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C22H20Cl2FN3O3S/c23-20-12-9-17(15-21(20)24)27-22(29)28(18-5-2-1-3-6-18)14-4-13-26-32(30,31)19-10-7-16(25)8-11-19/h1-3,5-12,15,26H,4,13-14H2,(H,27,29)
InChIKeyRRHSZZWPHYEQBT-UHFFFAOYSA-N
XLogP5.54
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.39
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[(4-chlorophenyl)sulfonylamino]propyl]-3-(3,4-dichlorophenyl)-1-(4-fluorophenyl)urea
CID 42657265
3-(3,4-dichlorophenyl)-1-(4-fluorophenyl)-1-[2-[(4-fluorophenyl)sulfonylamino]ethyl]urea
CID 42705425
3-(3,4-dichlorophenyl)-1-[3-[(3-fluorophenyl)carbamoylamino]propyl]-1-phenylurea
CID 42705924
1-[3-[(4-chloro-3-nitrophenyl)sulfonylamino]propyl]-1-(4-fluorophenyl)-3-(4-nitrophenyl)urea
CID 42657227
N-[3-[(3,4-dichlorophenyl)carbamoylamino]propyl]-4-fluoro-N-phenylbenzamide
CID 42705688
1-[3-(butylcarbamoylamino)propyl]-3-(3,4-dichlorophenyl)-1-(4-fluorophenyl)urea
CID 42704685
1-(4-fluorophenyl)-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-phenylurea
CID 42705478
3-(3,4-dichlorophenyl)-1-phenyl-1-prop-2-enylurea
CID 20787917
N-(4-fluorophenyl)-N-[3-[(4-methoxyphenyl)sulfonylamino]propyl]benzamide
CID 42726365
N-[4-[acetyl-[2-[(4-fluorophenyl)sulfonylamino]ethyl]amino]phenyl]acetamide
CID 113061863
2-chloro-N-[3-[(3,4-dichlorophenyl)carbamoylamino]propyl]-N-phenylbenzamide
CID 42706747
2-chloro-N-[3-[N-[(3-chlorophenyl)carbamoyl]-4-fluoroanilino]propyl]benzamide
CID 42702736

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-1-[3-[(4-fluorophenyl)sulfonylamino]propyl]-1-phenylurea?
The IUPAC name of 3-(3,4-dichlorophenyl)-1-[3-[(4-fluorophenyl)sulfonylamino]propyl]-1-phenylurea (CID 42705928) is 3-(3,4-dichlorophenyl)-1-[3-[(4-fluorophenyl)sulfonylamino]propyl]-1-phenylurea.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-1-[3-[(4-fluorophenyl)sulfonylamino]propyl]-1-phenylurea?
The canonical SMILES for 3-(3,4-dichlorophenyl)-1-[3-[(4-fluorophenyl)sulfonylamino]propyl]-1-phenylurea is O=C(Nc1ccc(Cl)c(Cl)c1)N(CCCNS(=O)(=O)c1ccc(F)cc1)c1ccccc1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-1-[3-[(4-fluorophenyl)sulfonylamino]propyl]-1-phenylurea?
The InChIKey is RRHSZZWPHYEQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2FN3O3S/c23-20-12-9-17(15-21(20)24)27-22(29)28(18-5-2-1-3-6-18)14-4-13-26-32(30,31)19-10-7-16(25)8-11-19/h1-3,5-12,15,26H,4,13-14H2,(H,27,29).
What are the key properties of 3-(3,4-dichlorophenyl)-1-[3-[(4-fluorophenyl)sulfonylamino]propyl]-1-phenylurea?
3-(3,4-dichlorophenyl)-1-[3-[(4-fluorophenyl)sulfonylamino]propyl]-1-phenylurea has a molecular weight of 496.39 g/mol, XLogP of 5.54, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-1-[3-[(4-fluorophenyl)sulfonylamino]propyl]-1-phenylurea is sourced from PubChem (CID 42705928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).