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

C24H41N5O5S — CID 46186393

IUPAC1-[6-[cyclopentyl(2-morpholin-4-ylethoxy)sulfamoyl]hexyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCCCCCCS(=O)(=O)N(OCCN1CCOCC1)C1CCCC1)NCc1cccnc1
InChIInChI=1S/C24H41N5O5S/c30-24(27-21-22-8-7-11-25-20-22)26-12-5-1-2-6-19-35(31,32)29(23-9-3-4-10-23)34-18-15-28-13-16-33-17-14-28/h7-8,11,20,23H,1-6,9-10,12-19,21H2,(H2,26,27,30)
InChIKeyNNPTYNRFJVUTPB-UHFFFAOYSA-N
MW511.69 g/mol
LogP2.28
Rot. Bonds15

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

1-[6-[cyclopentyl(2-morpholin-4-ylethoxy)sulfamoyl]hexyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 46186393) has the molecular formula C24H41N5O5S and a molecular weight of 511.69 g/mol. Its IUPAC name is 1-[6-[cyclopentyl(2-morpholin-4-ylethoxy)sulfamoyl]hexyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[6-[cyclopentyl(2-morpholin-4-ylethoxy)sulfamoyl]hexyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID46186393
Molecular FormulaC24H41N5O5S
Molecular Weight511.69 g/mol
Exact Mass511.28
IUPAC Name1-[6-[cyclopentyl(2-morpholin-4-ylethoxy)sulfamoyl]hexyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCCCCCCS(=O)(=O)N(OCCN1CCOCC1)C1CCCC1)NCc1cccnc1
InChIInChI=1S/C24H41N5O5S/c30-24(27-21-22-8-7-11-25-20-22)26-12-5-1-2-6-19-35(31,32)29(23-9-3-4-10-23)34-18-15-28-13-16-33-17-14-28/h7-8,11,20,23H,1-6,9-10,12-19,21H2,(H2,26,27,30)
InChIKeyNNPTYNRFJVUTPB-UHFFFAOYSA-N
XLogP2.28
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.69
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[cyclopentyl(2-morpholin-4-ylethoxy)sulfamoyl]hexyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[6-[cyclopentyl(2-morpholin-4-ylethoxy)sulfamoyl]hexyl]-3-(pyridin-3-ylmethyl)urea (CID 46186393) is 1-[6-[cyclopentyl(2-morpholin-4-ylethoxy)sulfamoyl]hexyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[6-[cyclopentyl(2-morpholin-4-ylethoxy)sulfamoyl]hexyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[6-[cyclopentyl(2-morpholin-4-ylethoxy)sulfamoyl]hexyl]-3-(pyridin-3-ylmethyl)urea is O=C(NCCCCCCS(=O)(=O)N(OCCN1CCOCC1)C1CCCC1)NCc1cccnc1.
What is the InChIKey of 1-[6-[cyclopentyl(2-morpholin-4-ylethoxy)sulfamoyl]hexyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is NNPTYNRFJVUTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N5O5S/c30-24(27-21-22-8-7-11-25-20-22)26-12-5-1-2-6-19-35(31,32)29(23-9-3-4-10-23)34-18-15-28-13-16-33-17-14-28/h7-8,11,20,23H,1-6,9-10,12-19,21H2,(H2,26,27,30).
What are the key properties of 1-[6-[cyclopentyl(2-morpholin-4-ylethoxy)sulfamoyl]hexyl]-3-(pyridin-3-ylmethyl)urea?
1-[6-[cyclopentyl(2-morpholin-4-ylethoxy)sulfamoyl]hexyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 511.69 g/mol, XLogP of 2.28, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[cyclopentyl(2-morpholin-4-ylethoxy)sulfamoyl]hexyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 46186393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).