1-[6-[cyclohexylmethoxy(2-fluoroethyl)sulfamoyl]hexyl]-3-(pyridin-3-ylmethyl)urea

C22H37FN4O4S — CID 46183638

IUPAC1-[6-[cyclohexylmethoxy(2-fluoroethyl)sulfamoyl]hexyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCCCCCCS(=O)(=O)N(CCF)OCC1CCCCC1)NCc1cccnc1
InChIInChI=1S/C22H37FN4O4S/c23-12-15-27(31-19-20-9-4-3-5-10-20)32(29,30)16-7-2-1-6-14-25-22(28)26-18-21-11-8-13-24-17-21/h8,11,13,17,20H,1-7,9-10,12,14-16,18-19H2,(H2,25,26,28)
InChIKeyZPRUIKXHBCHFAX-UHFFFAOYSA-N
MW472.63 g/mol
LogP3.55
Rot. Bonds15

About 1-[6-[cyclohexylmethoxy(2-fluoroethyl)sulfamoyl]hexyl]-3-(pyridin-3-ylmethyl)urea

1-[6-[cyclohexylmethoxy(2-fluoroethyl)sulfamoyl]hexyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 46183638) has the molecular formula C22H37FN4O4S and a molecular weight of 472.63 g/mol. Its IUPAC name is 1-[6-[cyclohexylmethoxy(2-fluoroethyl)sulfamoyl]hexyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[6-[cyclohexylmethoxy(2-fluoroethyl)sulfamoyl]hexyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID46183638
Molecular FormulaC22H37FN4O4S
Molecular Weight472.63 g/mol
Exact Mass472.25
IUPAC Name1-[6-[cyclohexylmethoxy(2-fluoroethyl)sulfamoyl]hexyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCCCCCCS(=O)(=O)N(CCF)OCC1CCCCC1)NCc1cccnc1
InChIInChI=1S/C22H37FN4O4S/c23-12-15-27(31-19-20-9-4-3-5-10-20)32(29,30)16-7-2-1-6-14-25-22(28)26-18-21-11-8-13-24-17-21/h8,11,13,17,20H,1-7,9-10,12,14-16,18-19H2,(H2,25,26,28)
InChIKeyZPRUIKXHBCHFAX-UHFFFAOYSA-N
XLogP3.55
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.63
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[cyclohexylmethoxy(2-fluoroethyl)sulfamoyl]hexyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[6-[cyclohexylmethoxy(2-fluoroethyl)sulfamoyl]hexyl]-3-(pyridin-3-ylmethyl)urea (CID 46183638) is 1-[6-[cyclohexylmethoxy(2-fluoroethyl)sulfamoyl]hexyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[6-[cyclohexylmethoxy(2-fluoroethyl)sulfamoyl]hexyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[6-[cyclohexylmethoxy(2-fluoroethyl)sulfamoyl]hexyl]-3-(pyridin-3-ylmethyl)urea is O=C(NCCCCCCS(=O)(=O)N(CCF)OCC1CCCCC1)NCc1cccnc1.
What is the InChIKey of 1-[6-[cyclohexylmethoxy(2-fluoroethyl)sulfamoyl]hexyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is ZPRUIKXHBCHFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37FN4O4S/c23-12-15-27(31-19-20-9-4-3-5-10-20)32(29,30)16-7-2-1-6-14-25-22(28)26-18-21-11-8-13-24-17-21/h8,11,13,17,20H,1-7,9-10,12,14-16,18-19H2,(H2,25,26,28).
What are the key properties of 1-[6-[cyclohexylmethoxy(2-fluoroethyl)sulfamoyl]hexyl]-3-(pyridin-3-ylmethyl)urea?
1-[6-[cyclohexylmethoxy(2-fluoroethyl)sulfamoyl]hexyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 472.63 g/mol, XLogP of 3.55, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[cyclohexylmethoxy(2-fluoroethyl)sulfamoyl]hexyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 46183638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).