1-(2,4-dichloro-5-sulfamoylphenyl)-3-(3-morpholin-4-ylpropyl)urea

C14H20Cl2N4O4S — CID 90644484

IUPAC1-(2,4-dichloro-5-sulfamoylphenyl)-3-(3-morpholin-4-ylpropyl)urea
SMILESNS(=O)(=O)c1cc(NC(=O)NCCCN2CCOCC2)c(Cl)cc1Cl
InChIInChI=1S/C14H20Cl2N4O4S/c15-10-8-11(16)13(25(17,22)23)9-12(10)19-14(21)18-2-1-3-20-4-6-24-7-5-20/h8-9H,1-7H2,(H2,17,22,23)(H2,18,19,21)
InChIKeyVYRYQYXOELMZNW-UHFFFAOYSA-N
MW411.31 g/mol
LogP1.48
Rot. Bonds6

About 1-(2,4-dichloro-5-sulfamoylphenyl)-3-(3-morpholin-4-ylpropyl)urea

1-(2,4-dichloro-5-sulfamoylphenyl)-3-(3-morpholin-4-ylpropyl)urea (PubChem CID 90644484) has the molecular formula C14H20Cl2N4O4S and a molecular weight of 411.31 g/mol. Its IUPAC name is 1-(2,4-dichloro-5-sulfamoylphenyl)-3-(3-morpholin-4-ylpropyl)urea.

Molecular Properties

Compound Name1-(2,4-dichloro-5-sulfamoylphenyl)-3-(3-morpholin-4-ylpropyl)urea
PubChem CID90644484
Molecular FormulaC14H20Cl2N4O4S
Molecular Weight411.31 g/mol
Exact Mass410.06
IUPAC Name1-(2,4-dichloro-5-sulfamoylphenyl)-3-(3-morpholin-4-ylpropyl)urea
SMILESNS(=O)(=O)c1cc(NC(=O)NCCCN2CCOCC2)c(Cl)cc1Cl
InChIInChI=1S/C14H20Cl2N4O4S/c15-10-8-11(16)13(25(17,22)23)9-12(10)19-14(21)18-2-1-3-20-4-6-24-7-5-20/h8-9H,1-7H2,(H2,17,22,23)(H2,18,19,21)
InChIKeyVYRYQYXOELMZNW-UHFFFAOYSA-N
XLogP1.48
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.31
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-Chloro-3-(4-morpholinylsulfonyl)phenyl]-3-phenylurea
CID 5128497
1-(4-Chloro-3-morpholin-4-ylsulfonylphenyl)-3-prop-2-enylthiourea
CID 3909699
1-(2-Chloro-5-morpholin-4-ylsulfonylphenyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea
CID 4235218
1-[4-Chloro-3-[(2-chlorophenyl)sulfamoyl]phenyl]-3-(2-morpholin-4-ylethyl)thiourea
CID 4854212
1-(2-Chloro-5-morpholin-4-ylsulfonylphenyl)-3-(trifluoromethyl)urea
CID 108865924
1-(2-Chloro-5-morpholin-4-ylsulfonylphenyl)-3-(2-fluorophenyl)urea
CID 108866831
1-(2-Chloro-5-morpholin-4-ylsulfonylphenyl)-3-(4-fluorophenyl)urea
CID 108866919
1-(2-Chloro-5-morpholin-4-ylsulfonylphenyl)-3-(3-fluorophenyl)urea
CID 108893949
1-(2-Chloro-6-fluorophenyl)-3-(2-chloro-5-morpholin-4-ylsulfonylphenyl)urea
CID 108896496
1-[4-[(2,4-dichlorophenyl)sulfonylamino]butyl]-1-[(2R)-3-methoxy-2-(phenylcarbamoylamino)propyl]-3-propan-2-ylurea
CID 57665656
2-[[[4-(aminosulfonyl)-2-chlorophenyl]amino]methyl]-N-ethyl-N-methyl-4-Morpholinecarboxamide
CID 67169183
1-(2-Chloro-5-morpholin-4-ylsulfonylphenyl)-3-(3,4-dichlorophenyl)urea
CID 3937536

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichloro-5-sulfamoylphenyl)-3-(3-morpholin-4-ylpropyl)urea?
The IUPAC name of 1-(2,4-dichloro-5-sulfamoylphenyl)-3-(3-morpholin-4-ylpropyl)urea (CID 90644484) is 1-(2,4-dichloro-5-sulfamoylphenyl)-3-(3-morpholin-4-ylpropyl)urea.
What is the SMILES notation for 1-(2,4-dichloro-5-sulfamoylphenyl)-3-(3-morpholin-4-ylpropyl)urea?
The canonical SMILES for 1-(2,4-dichloro-5-sulfamoylphenyl)-3-(3-morpholin-4-ylpropyl)urea is NS(=O)(=O)c1cc(NC(=O)NCCCN2CCOCC2)c(Cl)cc1Cl.
What is the InChIKey of 1-(2,4-dichloro-5-sulfamoylphenyl)-3-(3-morpholin-4-ylpropyl)urea?
The InChIKey is VYRYQYXOELMZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Cl2N4O4S/c15-10-8-11(16)13(25(17,22)23)9-12(10)19-14(21)18-2-1-3-20-4-6-24-7-5-20/h8-9H,1-7H2,(H2,17,22,23)(H2,18,19,21).
What are the key properties of 1-(2,4-dichloro-5-sulfamoylphenyl)-3-(3-morpholin-4-ylpropyl)urea?
1-(2,4-dichloro-5-sulfamoylphenyl)-3-(3-morpholin-4-ylpropyl)urea has a molecular weight of 411.31 g/mol, XLogP of 1.48, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichloro-5-sulfamoylphenyl)-3-(3-morpholin-4-ylpropyl)urea is sourced from PubChem (CID 90644484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).