1-[7-[cyclohexyl(2-morpholin-4-ylethoxy)sulfamoyl]heptyl]-3-(pyridin-3-ylmethyl)urea

C26H45N5O5S — CID 46185873

IUPAC1-[7-[cyclohexyl(2-morpholin-4-ylethoxy)sulfamoyl]heptyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCCCCCCCS(=O)(=O)N(OCCN1CCOCC1)C1CCCCC1)NCc1cccnc1
InChIInChI=1S/C26H45N5O5S/c32-26(29-23-24-10-9-13-27-22-24)28-14-7-2-1-3-8-21-37(33,34)31(25-11-5-4-6-12-25)36-20-17-30-15-18-35-19-16-30/h9-10,13,22,25H,1-8,11-12,14-21,23H2,(H2,28,29,32)
InChIKeyTVGQCHDNCGTBJB-UHFFFAOYSA-N
MW539.74 g/mol
LogP3.06
Rot. Bonds16

About 1-[7-[cyclohexyl(2-morpholin-4-ylethoxy)sulfamoyl]heptyl]-3-(pyridin-3-ylmethyl)urea

1-[7-[cyclohexyl(2-morpholin-4-ylethoxy)sulfamoyl]heptyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 46185873) has the molecular formula C26H45N5O5S and a molecular weight of 539.74 g/mol. Its IUPAC name is 1-[7-[cyclohexyl(2-morpholin-4-ylethoxy)sulfamoyl]heptyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[7-[cyclohexyl(2-morpholin-4-ylethoxy)sulfamoyl]heptyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID46185873
Molecular FormulaC26H45N5O5S
Molecular Weight539.74 g/mol
Exact Mass539.31
IUPAC Name1-[7-[cyclohexyl(2-morpholin-4-ylethoxy)sulfamoyl]heptyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCCCCCCCS(=O)(=O)N(OCCN1CCOCC1)C1CCCCC1)NCc1cccnc1
InChIInChI=1S/C26H45N5O5S/c32-26(29-23-24-10-9-13-27-22-24)28-14-7-2-1-3-8-21-37(33,34)31(25-11-5-4-6-12-25)36-20-17-30-15-18-35-19-16-30/h9-10,13,22,25H,1-8,11-12,14-21,23H2,(H2,28,29,32)
InChIKeyTVGQCHDNCGTBJB-UHFFFAOYSA-N
XLogP3.06
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.74
LogP ≤ 53.06
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-[7-[cyclohexyl(2-morpholin-4-ylethoxy)sulfamoyl]heptyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[7-[cyclohexyl(2-morpholin-4-ylethoxy)sulfamoyl]heptyl]-3-(pyridin-3-ylmethyl)urea (CID 46185873) is 1-[7-[cyclohexyl(2-morpholin-4-ylethoxy)sulfamoyl]heptyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[7-[cyclohexyl(2-morpholin-4-ylethoxy)sulfamoyl]heptyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[7-[cyclohexyl(2-morpholin-4-ylethoxy)sulfamoyl]heptyl]-3-(pyridin-3-ylmethyl)urea is O=C(NCCCCCCCS(=O)(=O)N(OCCN1CCOCC1)C1CCCCC1)NCc1cccnc1.
What is the InChIKey of 1-[7-[cyclohexyl(2-morpholin-4-ylethoxy)sulfamoyl]heptyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is TVGQCHDNCGTBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45N5O5S/c32-26(29-23-24-10-9-13-27-22-24)28-14-7-2-1-3-8-21-37(33,34)31(25-11-5-4-6-12-25)36-20-17-30-15-18-35-19-16-30/h9-10,13,22,25H,1-8,11-12,14-21,23H2,(H2,28,29,32).
What are the key properties of 1-[7-[cyclohexyl(2-morpholin-4-ylethoxy)sulfamoyl]heptyl]-3-(pyridin-3-ylmethyl)urea?
1-[7-[cyclohexyl(2-morpholin-4-ylethoxy)sulfamoyl]heptyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 539.74 g/mol, XLogP of 3.06, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[cyclohexyl(2-morpholin-4-ylethoxy)sulfamoyl]heptyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 46185873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).