1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(2,4-dichlorophenoxy)methyl]urea

C18H18Cl3N3O5S — CID 108880970

IUPAC1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(2,4-dichlorophenoxy)methyl]urea
SMILESO=C(NCOc1ccc(Cl)cc1Cl)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl
InChIInChI=1S/C18H18Cl3N3O5S/c19-12-1-4-17(15(21)9-12)29-11-22-18(25)23-16-10-13(2-3-14(16)20)30(26,27)24-5-7-28-8-6-24/h1-4,9-10H,5-8,11H2,(H2,22,23,25)
InChIKeyQXSXIEJPRZTTDB-UHFFFAOYSA-N
MW494.78 g/mol
LogP3.83
Rot. Bonds6

About 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(2,4-dichlorophenoxy)methyl]urea

1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(2,4-dichlorophenoxy)methyl]urea (PubChem CID 108880970) has the molecular formula C18H18Cl3N3O5S and a molecular weight of 494.78 g/mol. Its IUPAC name is 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(2,4-dichlorophenoxy)methyl]urea.

Molecular Properties

Compound Name1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(2,4-dichlorophenoxy)methyl]urea
PubChem CID108880970
Molecular FormulaC18H18Cl3N3O5S
Molecular Weight494.78 g/mol
Exact Mass493.00
IUPAC Name1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(2,4-dichlorophenoxy)methyl]urea
SMILESO=C(NCOc1ccc(Cl)cc1Cl)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl
InChIInChI=1S/C18H18Cl3N3O5S/c19-12-1-4-17(15(21)9-12)29-11-22-18(25)23-16-10-13(2-3-14(16)20)30(26,27)24-5-7-28-8-6-24/h1-4,9-10H,5-8,11H2,(H2,22,23,25)
InChIKeyQXSXIEJPRZTTDB-UHFFFAOYSA-N
XLogP3.83
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.78
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[2-(4-chlorophenyl)ethyl]urea
CID 108891884
1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 108896765
2-(2,4-dichlorophenoxy)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 1080666
1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-(2-phenylethyl)urea
CID 108888055
2-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)acetate
CID 7457826
[2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 4079305
1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea
CID 108889454
1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-(cyclopentylidenemethyl)urea
CID 108913571
2-(4-chloro-2-methylphenoxy)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 16547841
1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(E)-3-methylbut-1-enyl]urea
CID 108911015
N-(2-acetamidoethyl)-N'-(2-chloro-5-morpholin-4-ylsulfonylphenyl)oxamide
CID 108520247
N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-(3-fluorophenoxy)acetamide
CID 42989229

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(2,4-dichlorophenoxy)methyl]urea?
The IUPAC name of 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(2,4-dichlorophenoxy)methyl]urea (CID 108880970) is 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(2,4-dichlorophenoxy)methyl]urea.
What is the SMILES notation for 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(2,4-dichlorophenoxy)methyl]urea?
The canonical SMILES for 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(2,4-dichlorophenoxy)methyl]urea is O=C(NCOc1ccc(Cl)cc1Cl)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl.
What is the InChIKey of 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(2,4-dichlorophenoxy)methyl]urea?
The InChIKey is QXSXIEJPRZTTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl3N3O5S/c19-12-1-4-17(15(21)9-12)29-11-22-18(25)23-16-10-13(2-3-14(16)20)30(26,27)24-5-7-28-8-6-24/h1-4,9-10H,5-8,11H2,(H2,22,23,25).
What are the key properties of 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(2,4-dichlorophenoxy)methyl]urea?
1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(2,4-dichlorophenoxy)methyl]urea has a molecular weight of 494.78 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(2,4-dichlorophenoxy)methyl]urea is sourced from PubChem (CID 108880970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).