1-dodecylsulfonyl-3-ethyl-1-(ethylcarbamoylamino)urea

C18H38N4O4S — CID 54162927

IUPAC1-dodecylsulfonyl-3-ethyl-1-(ethylcarbamoylamino)urea
SMILESCCCCCCCCCCCCS(=O)(=O)N(NC(=O)NCC)C(=O)NCC
InChIInChI=1S/C18H38N4O4S/c1-4-7-8-9-10-11-12-13-14-15-16-27(25,26)22(18(24)20-6-3)21-17(23)19-5-2/h4-16H2,1-3H3,(H,20,24)(H2,19,21,23)
InChIKeyOPRIAMROHFHLOS-UHFFFAOYSA-N
MW406.59 g/mol
LogP3.50
Rot. Bonds14

About 1-dodecylsulfonyl-3-ethyl-1-(ethylcarbamoylamino)urea

1-dodecylsulfonyl-3-ethyl-1-(ethylcarbamoylamino)urea (PubChem CID 54162927) has the molecular formula C18H38N4O4S and a molecular weight of 406.59 g/mol. Its IUPAC name is 1-dodecylsulfonyl-3-ethyl-1-(ethylcarbamoylamino)urea.

Molecular Properties

Compound Name1-dodecylsulfonyl-3-ethyl-1-(ethylcarbamoylamino)urea
PubChem CID54162927
Molecular FormulaC18H38N4O4S
Molecular Weight406.59 g/mol
Exact Mass406.26
IUPAC Name1-dodecylsulfonyl-3-ethyl-1-(ethylcarbamoylamino)urea
SMILESCCCCCCCCCCCCS(=O)(=O)N(NC(=O)NCC)C(=O)NCC
InChIInChI=1S/C18H38N4O4S/c1-4-7-8-9-10-11-12-13-14-15-16-27(25,26)22(18(24)20-6-3)21-17(23)19-5-2/h4-16H2,1-3H3,(H,20,24)(H2,19,21,23)
InChIKeyOPRIAMROHFHLOS-UHFFFAOYSA-N
XLogP3.50
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.59
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Related Compounds

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CID 131966885
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CID 15510197
N,N-dimethylheptane-1-sulfonamide
CID 118391256
N-butylsulfonyl-N-methylhexane-1-sulfonamide
CID 167138373
N-ethyl-N-octyloctane-1-sulfonamide
CID 176689597
N,N-diaminopentane-1-sulfonamide
CID 88729680
N-methyl-N-(1,1,2,2-tetrafluoro-3-oxobutyl)octane-1-sulfonamide
CID 57317252
1-ethyl-3-[(2S)-octan-2-yl]urea
CID 94866604
1-ethyl-3-octan-2-ylurea
CID 56827686
decane-1-sulfonic acid
CID 157391186
N-ethylhexadecanamide
CID 18377756
N-ethyltridecanamide
CID 23297417

Frequently Asked Questions

What is the IUPAC name of 1-dodecylsulfonyl-3-ethyl-1-(ethylcarbamoylamino)urea?
The IUPAC name of 1-dodecylsulfonyl-3-ethyl-1-(ethylcarbamoylamino)urea (CID 54162927) is 1-dodecylsulfonyl-3-ethyl-1-(ethylcarbamoylamino)urea.
What is the SMILES notation for 1-dodecylsulfonyl-3-ethyl-1-(ethylcarbamoylamino)urea?
The canonical SMILES for 1-dodecylsulfonyl-3-ethyl-1-(ethylcarbamoylamino)urea is CCCCCCCCCCCCS(=O)(=O)N(NC(=O)NCC)C(=O)NCC.
What is the InChIKey of 1-dodecylsulfonyl-3-ethyl-1-(ethylcarbamoylamino)urea?
The InChIKey is OPRIAMROHFHLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38N4O4S/c1-4-7-8-9-10-11-12-13-14-15-16-27(25,26)22(18(24)20-6-3)21-17(23)19-5-2/h4-16H2,1-3H3,(H,20,24)(H2,19,21,23).
What are the key properties of 1-dodecylsulfonyl-3-ethyl-1-(ethylcarbamoylamino)urea?
1-dodecylsulfonyl-3-ethyl-1-(ethylcarbamoylamino)urea has a molecular weight of 406.59 g/mol, XLogP of 3.50, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecylsulfonyl-3-ethyl-1-(ethylcarbamoylamino)urea is sourced from PubChem (CID 54162927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).