1-(1-chloroethylsulfonyl)-3-dodecylurea

C15H31ClN2O3S — CID 88790865

IUPAC1-(1-chloroethylsulfonyl)-3-dodecylurea
SMILESCCCCCCCCCCCCNC(=O)NS(=O)(=O)C(C)Cl
InChIInChI=1S/C15H31ClN2O3S/c1-3-4-5-6-7-8-9-10-11-12-13-17-15(19)18-22(20,21)14(2)16/h14H,3-13H2,1-2H3,(H2,17,18,19)
InChIKeyVDCMJCQHDNZGOY-UHFFFAOYSA-N
MW354.94 g/mol
LogP4.12
Rot. Bonds13

About 1-(1-chloroethylsulfonyl)-3-dodecylurea

1-(1-chloroethylsulfonyl)-3-dodecylurea (PubChem CID 88790865) has the molecular formula C15H31ClN2O3S and a molecular weight of 354.94 g/mol. Its IUPAC name is 1-(1-chloroethylsulfonyl)-3-dodecylurea.

Molecular Properties

Compound Name1-(1-chloroethylsulfonyl)-3-dodecylurea
PubChem CID88790865
Molecular FormulaC15H31ClN2O3S
Molecular Weight354.94 g/mol
Exact Mass354.17
IUPAC Name1-(1-chloroethylsulfonyl)-3-dodecylurea
SMILESCCCCCCCCCCCCNC(=O)NS(=O)(=O)C(C)Cl
InChIInChI=1S/C15H31ClN2O3S/c1-3-4-5-6-7-8-9-10-11-12-13-17-15(19)18-22(20,21)14(2)16/h14H,3-13H2,1-2H3,(H2,17,18,19)
InChIKeyVDCMJCQHDNZGOY-UHFFFAOYSA-N
XLogP4.12
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.94
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethanesulfonamide, 2-chloro-N-[(octadecylamino)carbonyl]-
CID 112361
1-Cyclohexyl-3-(1,2-dichloroethylsulfonyl)urea
CID 12772367
N-lauryl-N'-beta-chlorethylsulphonyl urea
CID 21322871
1-(2-Chloroethylsulfonyl)-3-nonadecan-2-ylurea
CID 21322872
1-(2-Chloropropylsulfonyl)-3-octadecylurea
CID 21322874
N-hexadecyl-N'-beta-chlorethylsulphonyl urea
CID 21322875
1-(2-Chlorobutylsulfonyl)-3-octadecylurea
CID 21322877
3-(2-Chloroethylsulfonyl)-1,1-dioctadecylurea
CID 21322878
3-(2-Chloroethylsulfonyl)-1-methyl-1-octadecylurea
CID 21322880
Pentane-1-sulfonamide;pentylurea
CID 87347131
1-Dodecyl-3-methylsulfonylurea
CID 87913843
1-(1-Chloroethylsulfonyl)-3-hexadecylurea
CID 88790277

Frequently Asked Questions

What is the IUPAC name of 1-(1-chloroethylsulfonyl)-3-dodecylurea?
The IUPAC name of 1-(1-chloroethylsulfonyl)-3-dodecylurea (CID 88790865) is 1-(1-chloroethylsulfonyl)-3-dodecylurea.
What is the SMILES notation for 1-(1-chloroethylsulfonyl)-3-dodecylurea?
The canonical SMILES for 1-(1-chloroethylsulfonyl)-3-dodecylurea is CCCCCCCCCCCCNC(=O)NS(=O)(=O)C(C)Cl.
What is the InChIKey of 1-(1-chloroethylsulfonyl)-3-dodecylurea?
The InChIKey is VDCMJCQHDNZGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31ClN2O3S/c1-3-4-5-6-7-8-9-10-11-12-13-17-15(19)18-22(20,21)14(2)16/h14H,3-13H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-(1-chloroethylsulfonyl)-3-dodecylurea?
1-(1-chloroethylsulfonyl)-3-dodecylurea has a molecular weight of 354.94 g/mol, XLogP of 4.12, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chloroethylsulfonyl)-3-dodecylurea is sourced from PubChem (CID 88790865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).