1-[6-[cyclohexylmethoxy(2-fluoroethyl)sulfamoyl]hexyl]-3-pyridin-4-ylurea

C21H35FN4O4S — CID 46183637

IUPAC1-[6-[cyclohexylmethoxy(2-fluoroethyl)sulfamoyl]hexyl]-3-pyridin-4-ylurea
SMILESO=C(NCCCCCCS(=O)(=O)N(CCF)OCC1CCCCC1)Nc1ccncc1
InChIInChI=1S/C21H35FN4O4S/c22-12-16-26(30-18-19-8-4-3-5-9-19)31(28,29)17-7-2-1-6-13-24-21(27)25-20-10-14-23-15-11-20/h10-11,14-15,19H,1-9,12-13,16-18H2,(H2,23,24,25,27)
InChIKeyNIFSYNQCNQPICM-UHFFFAOYSA-N
MW458.60 g/mol
LogP3.88
Rot. Bonds14

About 1-[6-[cyclohexylmethoxy(2-fluoroethyl)sulfamoyl]hexyl]-3-pyridin-4-ylurea

1-[6-[cyclohexylmethoxy(2-fluoroethyl)sulfamoyl]hexyl]-3-pyridin-4-ylurea (PubChem CID 46183637) has the molecular formula C21H35FN4O4S and a molecular weight of 458.60 g/mol. Its IUPAC name is 1-[6-[cyclohexylmethoxy(2-fluoroethyl)sulfamoyl]hexyl]-3-pyridin-4-ylurea.

Molecular Properties

Compound Name1-[6-[cyclohexylmethoxy(2-fluoroethyl)sulfamoyl]hexyl]-3-pyridin-4-ylurea
PubChem CID46183637
Molecular FormulaC21H35FN4O4S
Molecular Weight458.60 g/mol
Exact Mass458.24
IUPAC Name1-[6-[cyclohexylmethoxy(2-fluoroethyl)sulfamoyl]hexyl]-3-pyridin-4-ylurea
SMILESO=C(NCCCCCCS(=O)(=O)N(CCF)OCC1CCCCC1)Nc1ccncc1
InChIInChI=1S/C21H35FN4O4S/c22-12-16-26(30-18-19-8-4-3-5-9-19)31(28,29)17-7-2-1-6-13-24-21(27)25-20-10-14-23-15-11-20/h10-11,14-15,19H,1-9,12-13,16-18H2,(H2,23,24,25,27)
InChIKeyNIFSYNQCNQPICM-UHFFFAOYSA-N
XLogP3.88
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 53.88
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-4-ylurea?
The IUPAC name of 1-[6-[cyclohexylmethoxy(2-fluoroethyl)sulfamoyl]hexyl]-3-pyridin-4-ylurea (CID 46183637) is 1-[6-[cyclohexylmethoxy(2-fluoroethyl)sulfamoyl]hexyl]-3-pyridin-4-ylurea.
What is the SMILES notation for 1-[6-[cyclohexylmethoxy(2-fluoroethyl)sulfamoyl]hexyl]-3-pyridin-4-ylurea?
The canonical SMILES for 1-[6-[cyclohexylmethoxy(2-fluoroethyl)sulfamoyl]hexyl]-3-pyridin-4-ylurea is O=C(NCCCCCCS(=O)(=O)N(CCF)OCC1CCCCC1)Nc1ccncc1.
What is the InChIKey of 1-[6-[cyclohexylmethoxy(2-fluoroethyl)sulfamoyl]hexyl]-3-pyridin-4-ylurea?
The InChIKey is NIFSYNQCNQPICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35FN4O4S/c22-12-16-26(30-18-19-8-4-3-5-9-19)31(28,29)17-7-2-1-6-13-24-21(27)25-20-10-14-23-15-11-20/h10-11,14-15,19H,1-9,12-13,16-18H2,(H2,23,24,25,27).
What are the key properties of 1-[6-[cyclohexylmethoxy(2-fluoroethyl)sulfamoyl]hexyl]-3-pyridin-4-ylurea?
1-[6-[cyclohexylmethoxy(2-fluoroethyl)sulfamoyl]hexyl]-3-pyridin-4-ylurea has a molecular weight of 458.60 g/mol, XLogP of 3.88, 14 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-4-ylurea is sourced from PubChem (CID 46183637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).