1-cyclooctyl-3-[2-(methanesulfonamido)ethyl]urea

C12H25N3O3S — CID 36525429

IUPAC1-cyclooctyl-3-[2-(methanesulfonamido)ethyl]urea
SMILESCS(=O)(=O)NCCNC(=O)NC1CCCCCCC1
InChIInChI=1S/C12H25N3O3S/c1-19(17,18)14-10-9-13-12(16)15-11-7-5-3-2-4-6-8-11/h11,14H,2-10H2,1H3,(H2,13,15,16)
InChIKeyQFGYFBMKNHMNOT-UHFFFAOYSA-N
MW291.42 g/mol
LogP0.95
Rot. Bonds5

About 1-cyclooctyl-3-[2-(methanesulfonamido)ethyl]urea

1-cyclooctyl-3-[2-(methanesulfonamido)ethyl]urea (PubChem CID 36525429) has the molecular formula C12H25N3O3S and a molecular weight of 291.42 g/mol. Its IUPAC name is 1-cyclooctyl-3-[2-(methanesulfonamido)ethyl]urea.

Molecular Properties

Compound Name1-cyclooctyl-3-[2-(methanesulfonamido)ethyl]urea
PubChem CID36525429
Molecular FormulaC12H25N3O3S
Molecular Weight291.42 g/mol
Exact Mass291.16
IUPAC Name1-cyclooctyl-3-[2-(methanesulfonamido)ethyl]urea
SMILESCS(=O)(=O)NCCNC(=O)NC1CCCCCCC1
InChIInChI=1S/C12H25N3O3S/c1-19(17,18)14-10-9-13-12(16)15-11-7-5-3-2-4-6-8-11/h11,14H,2-10H2,1H3,(H2,13,15,16)
InChIKeyQFGYFBMKNHMNOT-UHFFFAOYSA-N
XLogP0.95
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclooctyl-3-[2-(methanesulfonamido)ethyl]urea?
The IUPAC name of 1-cyclooctyl-3-[2-(methanesulfonamido)ethyl]urea (CID 36525429) is 1-cyclooctyl-3-[2-(methanesulfonamido)ethyl]urea.
What is the SMILES notation for 1-cyclooctyl-3-[2-(methanesulfonamido)ethyl]urea?
The canonical SMILES for 1-cyclooctyl-3-[2-(methanesulfonamido)ethyl]urea is CS(=O)(=O)NCCNC(=O)NC1CCCCCCC1.
What is the InChIKey of 1-cyclooctyl-3-[2-(methanesulfonamido)ethyl]urea?
The InChIKey is QFGYFBMKNHMNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O3S/c1-19(17,18)14-10-9-13-12(16)15-11-7-5-3-2-4-6-8-11/h11,14H,2-10H2,1H3,(H2,13,15,16).
What are the key properties of 1-cyclooctyl-3-[2-(methanesulfonamido)ethyl]urea?
1-cyclooctyl-3-[2-(methanesulfonamido)ethyl]urea has a molecular weight of 291.42 g/mol, XLogP of 0.95, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclooctyl-3-[2-(methanesulfonamido)ethyl]urea is sourced from PubChem (CID 36525429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).