pentane-1-sulfonamide;pentylurea

C11H27N3O3S — CID 87347131

IUPACpentane-1-sulfonamide;pentylurea
SMILESCCCCCNC(N)=O.CCCCCS(N)(=O)=O
InChIInChI=1S/C6H14N2O.C5H13NO2S/c1-2-3-4-5-8-6(7)9;1-2-3-4-5-9(6,7)8/h2-5H2,1H3,(H3,7,8,9);2-5H2,1H3,(H2,6,7,8)
InChIKeyOWSXWOPSHWFOOS-UHFFFAOYSA-N
MW281.42 g/mol
LogP1.31
Rot. Bonds8

About pentane-1-sulfonamide;pentylurea

pentane-1-sulfonamide;pentylurea (PubChem CID 87347131) has the molecular formula C11H27N3O3S and a molecular weight of 281.42 g/mol. Its IUPAC name is pentane-1-sulfonamide;pentylurea.

Molecular Properties

Compound Namepentane-1-sulfonamide;pentylurea
PubChem CID87347131
Molecular FormulaC11H27N3O3S
Molecular Weight281.42 g/mol
Exact Mass281.18
IUPAC Namepentane-1-sulfonamide;pentylurea
SMILESCCCCCNC(N)=O.CCCCCS(N)(=O)=O
InChIInChI=1S/C6H14N2O.C5H13NO2S/c1-2-3-4-5-8-6(7)9;1-2-3-4-5-9(6,7)8/h2-5H2,1H3,(H3,7,8,9);2-5H2,1H3,(H2,6,7,8)
InChIKeyOWSXWOPSHWFOOS-UHFFFAOYSA-N
XLogP1.31
TPSA115.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 51.31
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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Related Compounds

N,N'-(6-methylsulfinylhexyl)urea
CID 1801412
6-[(S)-methylsulfinyl]hexylurea
CID 163190620
3-(Butylcarbamoyl)-1-methylsulfonyl-1-pentylurea
CID 2333272
N-(4-methylsulfonyl)-N'-butyl-Harnstoff
CID 10104087
1-butyl-3-[[(2R)-1,1-dioxothiolan-2-yl]methyl]urea
CID 97027618
(2R)-N-butyl-2-(sulfamoylmethyl)pyrrolidine-1-carboxamide
CID 97308164
1-[(1,1-Dioxothiolan-2-yl)methyl]-3-pentylurea
CID 71847560
1-Methyl-1-(3-methylsulfonylbutan-2-yl)-3-pentylurea
CID 71876251
1-Propanesulfonic acid, 3-[[(hexylamino)carbonyl]amino]-
CID 11414458
1-Butyl-3-(1-pyrrolidin-1-ylsulfonylethylsulfonyl)urea
CID 15029432
1-[4-(Dithiolan-3-yl)butyl]-3-methylsulfonylurea
CID 18358015
1-Cyclohexyl-3-methylsulfonylurea
CID 19972113

Frequently Asked Questions

What is the IUPAC name of pentane-1-sulfonamide;pentylurea?
The IUPAC name of pentane-1-sulfonamide;pentylurea (CID 87347131) is pentane-1-sulfonamide;pentylurea.
What is the SMILES notation for pentane-1-sulfonamide;pentylurea?
The canonical SMILES for pentane-1-sulfonamide;pentylurea is CCCCCNC(N)=O.CCCCCS(N)(=O)=O.
What is the InChIKey of pentane-1-sulfonamide;pentylurea?
The InChIKey is OWSXWOPSHWFOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O.C5H13NO2S/c1-2-3-4-5-8-6(7)9;1-2-3-4-5-9(6,7)8/h2-5H2,1H3,(H3,7,8,9);2-5H2,1H3,(H2,6,7,8).
What are the key properties of pentane-1-sulfonamide;pentylurea?
pentane-1-sulfonamide;pentylurea has a molecular weight of 281.42 g/mol, XLogP of 1.31, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentane-1-sulfonamide;pentylurea is sourced from PubChem (CID 87347131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).