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

C25H43N5O5S — CID 46185608

IUPAC1-[7-[cyclohexyl(2-morpholin-4-ylethoxy)sulfamoyl]heptyl]-3-pyridin-4-ylurea
SMILESO=C(NCCCCCCCS(=O)(=O)N(OCCN1CCOCC1)C1CCCCC1)Nc1ccncc1
InChIInChI=1S/C25H43N5O5S/c31-25(28-23-11-14-26-15-12-23)27-13-7-2-1-3-8-22-36(32,33)30(24-9-5-4-6-10-24)35-21-18-29-16-19-34-20-17-29/h11-12,14-15,24H,1-10,13,16-22H2,(H2,26,27,28,31)
InChIKeyYHAZCVRVOCZZDF-UHFFFAOYSA-N
MW525.72 g/mol
LogP3.38
Rot. Bonds15

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

1-[7-[cyclohexyl(2-morpholin-4-ylethoxy)sulfamoyl]heptyl]-3-pyridin-4-ylurea (PubChem CID 46185608) has the molecular formula C25H43N5O5S and a molecular weight of 525.72 g/mol. Its IUPAC name is 1-[7-[cyclohexyl(2-morpholin-4-ylethoxy)sulfamoyl]heptyl]-3-pyridin-4-ylurea.

Molecular Properties

Compound Name1-[7-[cyclohexyl(2-morpholin-4-ylethoxy)sulfamoyl]heptyl]-3-pyridin-4-ylurea
PubChem CID46185608
Molecular FormulaC25H43N5O5S
Molecular Weight525.72 g/mol
Exact Mass525.30
IUPAC Name1-[7-[cyclohexyl(2-morpholin-4-ylethoxy)sulfamoyl]heptyl]-3-pyridin-4-ylurea
SMILESO=C(NCCCCCCCS(=O)(=O)N(OCCN1CCOCC1)C1CCCCC1)Nc1ccncc1
InChIInChI=1S/C25H43N5O5S/c31-25(28-23-11-14-26-15-12-23)27-13-7-2-1-3-8-22-36(32,33)30(24-9-5-4-6-10-24)35-21-18-29-16-19-34-20-17-29/h11-12,14-15,24H,1-10,13,16-22H2,(H2,26,27,28,31)
InChIKeyYHAZCVRVOCZZDF-UHFFFAOYSA-N
XLogP3.38
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.72
LogP ≤ 53.38
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-4-ylurea?
The IUPAC name of 1-[7-[cyclohexyl(2-morpholin-4-ylethoxy)sulfamoyl]heptyl]-3-pyridin-4-ylurea (CID 46185608) is 1-[7-[cyclohexyl(2-morpholin-4-ylethoxy)sulfamoyl]heptyl]-3-pyridin-4-ylurea.
What is the SMILES notation for 1-[7-[cyclohexyl(2-morpholin-4-ylethoxy)sulfamoyl]heptyl]-3-pyridin-4-ylurea?
The canonical SMILES for 1-[7-[cyclohexyl(2-morpholin-4-ylethoxy)sulfamoyl]heptyl]-3-pyridin-4-ylurea is O=C(NCCCCCCCS(=O)(=O)N(OCCN1CCOCC1)C1CCCCC1)Nc1ccncc1.
What is the InChIKey of 1-[7-[cyclohexyl(2-morpholin-4-ylethoxy)sulfamoyl]heptyl]-3-pyridin-4-ylurea?
The InChIKey is YHAZCVRVOCZZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43N5O5S/c31-25(28-23-11-14-26-15-12-23)27-13-7-2-1-3-8-22-36(32,33)30(24-9-5-4-6-10-24)35-21-18-29-16-19-34-20-17-29/h11-12,14-15,24H,1-10,13,16-22H2,(H2,26,27,28,31).
What are the key properties of 1-[7-[cyclohexyl(2-morpholin-4-ylethoxy)sulfamoyl]heptyl]-3-pyridin-4-ylurea?
1-[7-[cyclohexyl(2-morpholin-4-ylethoxy)sulfamoyl]heptyl]-3-pyridin-4-ylurea has a molecular weight of 525.72 g/mol, XLogP of 3.38, 15 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-4-ylurea is sourced from PubChem (CID 46185608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).