1-[6-[(4-chlorophenyl)-(2-morpholin-4-ylethyl)sulfamoyl]hexyl]-3-(pyridin-3-ylmethyl)urea

C25H36ClN5O4S — CID 46183403

IUPAC1-[6-[(4-chlorophenyl)-(2-morpholin-4-ylethyl)sulfamoyl]hexyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCCCCCCS(=O)(=O)N(CCN1CCOCC1)c1ccc(Cl)cc1)NCc1cccnc1
InChIInChI=1S/C25H36ClN5O4S/c26-23-7-9-24(10-8-23)31(14-13-30-15-17-35-18-16-30)36(33,34)19-4-2-1-3-12-28-25(32)29-21-22-6-5-11-27-20-22/h5-11,20H,1-4,12-19,21H2,(H2,28,29,32)
InChIKeyAAGWMXRIEQDHPH-UHFFFAOYSA-N
MW538.11 g/mol
LogP3.26
Rot. Bonds14

About 1-[6-[(4-chlorophenyl)-(2-morpholin-4-ylethyl)sulfamoyl]hexyl]-3-(pyridin-3-ylmethyl)urea

1-[6-[(4-chlorophenyl)-(2-morpholin-4-ylethyl)sulfamoyl]hexyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 46183403) has the molecular formula C25H36ClN5O4S and a molecular weight of 538.11 g/mol. Its IUPAC name is 1-[6-[(4-chlorophenyl)-(2-morpholin-4-ylethyl)sulfamoyl]hexyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[6-[(4-chlorophenyl)-(2-morpholin-4-ylethyl)sulfamoyl]hexyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID46183403
Molecular FormulaC25H36ClN5O4S
Molecular Weight538.11 g/mol
Exact Mass537.22
IUPAC Name1-[6-[(4-chlorophenyl)-(2-morpholin-4-ylethyl)sulfamoyl]hexyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCCCCCCS(=O)(=O)N(CCN1CCOCC1)c1ccc(Cl)cc1)NCc1cccnc1
InChIInChI=1S/C25H36ClN5O4S/c26-23-7-9-24(10-8-23)31(14-13-30-15-17-35-18-16-30)36(33,34)19-4-2-1-3-12-28-25(32)29-21-22-6-5-11-27-20-22/h5-11,20H,1-4,12-19,21H2,(H2,28,29,32)
InChIKeyAAGWMXRIEQDHPH-UHFFFAOYSA-N
XLogP3.26
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.11
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3-morpholin-4-ylpropyl)-3-(pyridin-3-ylmethyl)urea
CID 127566290
1-[6-[cyclohexyl(2-morpholin-4-ylethoxy)sulfamoyl]hexyl]-3-(pyridin-3-ylmethyl)urea
CID 46183166
1-[4-[cyclobutyl(3-morpholin-4-ylpropyl)sulfamoyl]butyl]-3-(2-pyridin-3-ylethyl)urea
CID 46183888
2-(2-morpholin-4-ylethylamino)-N-(pyridin-3-ylmethyl)acetamide
CID 108994762
1-[6-[methylsulfonyl(phenylmethoxy)amino]hexyl]-3-(pyridin-3-ylmethyl)urea
CID 89004093
5-(2-morpholin-4-ylethylamino)-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
CID 109185798
N-(3-morpholin-4-ylpropyl)pyridine-3-carboxamide;hydrochloride
CID 2909951
2-methyl-1-(2-morpholin-4-ylethyl)-3-(pyridin-3-ylmethyl)guanidine
CID 111023394
2-(1,4-oxazepan-4-yl)-N-(pyridin-3-ylmethyl)ethanamine
CID 62968313
1-benzyl-N-(3-morpholin-4-ylpropyl)-5-(pyridin-3-ylmethylcarbamoylamino)indole-3-carboxamide
CID 71502499
3-(4-chlorophenyl)-N-(3-morpholin-4-ylpropyl)propanamide
CID 94549604
N-(2-morpholin-4-ylethyl)-5-(pyridin-3-ylmethylamino)pyrazine-2-carboxamide
CID 109277480

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(4-chlorophenyl)-(2-morpholin-4-ylethyl)sulfamoyl]hexyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[6-[(4-chlorophenyl)-(2-morpholin-4-ylethyl)sulfamoyl]hexyl]-3-(pyridin-3-ylmethyl)urea (CID 46183403) is 1-[6-[(4-chlorophenyl)-(2-morpholin-4-ylethyl)sulfamoyl]hexyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[6-[(4-chlorophenyl)-(2-morpholin-4-ylethyl)sulfamoyl]hexyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[6-[(4-chlorophenyl)-(2-morpholin-4-ylethyl)sulfamoyl]hexyl]-3-(pyridin-3-ylmethyl)urea is O=C(NCCCCCCS(=O)(=O)N(CCN1CCOCC1)c1ccc(Cl)cc1)NCc1cccnc1.
What is the InChIKey of 1-[6-[(4-chlorophenyl)-(2-morpholin-4-ylethyl)sulfamoyl]hexyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is AAGWMXRIEQDHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36ClN5O4S/c26-23-7-9-24(10-8-23)31(14-13-30-15-17-35-18-16-30)36(33,34)19-4-2-1-3-12-28-25(32)29-21-22-6-5-11-27-20-22/h5-11,20H,1-4,12-19,21H2,(H2,28,29,32).
What are the key properties of 1-[6-[(4-chlorophenyl)-(2-morpholin-4-ylethyl)sulfamoyl]hexyl]-3-(pyridin-3-ylmethyl)urea?
1-[6-[(4-chlorophenyl)-(2-morpholin-4-ylethyl)sulfamoyl]hexyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 538.11 g/mol, XLogP of 3.26, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(4-chlorophenyl)-(2-morpholin-4-ylethyl)sulfamoyl]hexyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 46183403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).