1-(2-adamantyl)-1-pentylsulfonylurea

C16H28N2O3S — CID 67356076

IUPAC1-(2-adamantyl)-1-pentylsulfonylurea
SMILESCCCCCS(=O)(=O)N(C(N)=O)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C16H28N2O3S/c1-2-3-4-5-22(20,21)18(16(17)19)15-13-7-11-6-12(9-13)10-14(15)8-11/h11-15H,2-10H2,1H3,(H2,17,19)
InChIKeyFVVIBFLCBJPABN-UHFFFAOYSA-N
MW328.48 g/mol
LogP2.71
Rot. Bonds6

About 1-(2-adamantyl)-1-pentylsulfonylurea

1-(2-adamantyl)-1-pentylsulfonylurea (PubChem CID 67356076) has the molecular formula C16H28N2O3S and a molecular weight of 328.48 g/mol. Its IUPAC name is 1-(2-adamantyl)-1-pentylsulfonylurea.

Molecular Properties

Compound Name1-(2-adamantyl)-1-pentylsulfonylurea
PubChem CID67356076
Molecular FormulaC16H28N2O3S
Molecular Weight328.48 g/mol
Exact Mass328.18
IUPAC Name1-(2-adamantyl)-1-pentylsulfonylurea
SMILESCCCCCS(=O)(=O)N(C(N)=O)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C16H28N2O3S/c1-2-3-4-5-22(20,21)18(16(17)19)15-13-7-11-6-12(9-13)10-14(15)8-11/h11-15H,2-10H2,1H3,(H2,17,19)
InChIKeyFVVIBFLCBJPABN-UHFFFAOYSA-N
XLogP2.71
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-adamantyl)-1-dodecylurea
CID 66758051
4-[2-adamantyl(methyl)sulfamoyl]butanoic acid
CID 60950357
N,N-diaminopentane-1-sulfonamide
CID 88729680
adamantane;hexane
CID 157109132
N,N-dioctyldodecane-1-sulfonamide
CID 15510197
N,N-dimethylheptane-1-sulfonamide
CID 118391256
1-(2-adamantyl)butan-1-one
CID 114962265
N-butyl-N-ethyladamantane-2-carboxamide
CID 86910306
N-ethyl-N-methylheptane-1-sulfonamide
CID 131966885
N-butylsulfonyl-N-methylhexane-1-sulfonamide
CID 167138373
N-butylsulfonyl-N-oxidopentane-1-sulfonamide
CID 163844134
N-(2-adamantyl)-2-amino-N,2-dimethylpropanamide
CID 61266019

Frequently Asked Questions

What is the IUPAC name of 1-(2-adamantyl)-1-pentylsulfonylurea?
The IUPAC name of 1-(2-adamantyl)-1-pentylsulfonylurea (CID 67356076) is 1-(2-adamantyl)-1-pentylsulfonylurea.
What is the SMILES notation for 1-(2-adamantyl)-1-pentylsulfonylurea?
The canonical SMILES for 1-(2-adamantyl)-1-pentylsulfonylurea is CCCCCS(=O)(=O)N(C(N)=O)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of 1-(2-adamantyl)-1-pentylsulfonylurea?
The InChIKey is FVVIBFLCBJPABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3S/c1-2-3-4-5-22(20,21)18(16(17)19)15-13-7-11-6-12(9-13)10-14(15)8-11/h11-15H,2-10H2,1H3,(H2,17,19).
What are the key properties of 1-(2-adamantyl)-1-pentylsulfonylurea?
1-(2-adamantyl)-1-pentylsulfonylurea has a molecular weight of 328.48 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-adamantyl)-1-pentylsulfonylurea is sourced from PubChem (CID 67356076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).