1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[3-[ethylsulfonyl(methyl)amino]propyl]-1-methylurea

C13H23F2N5O3S — CID 87007583

IUPAC1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[3-[ethylsulfonyl(methyl)amino]propyl]-1-methylurea
SMILESCCS(=O)(=O)N(C)CCCNC(=O)N(C)Cc1nccn1C(F)F
InChIInChI=1S/C13H23F2N5O3S/c1-4-24(22,23)19(3)8-5-6-17-13(21)18(2)10-11-16-7-9-20(11)12(14)15/h7,9,12H,4-6,8,10H2,1-3H3,(H,17,21)
InChIKeyHBMZFEPNPVRFDH-UHFFFAOYSA-N
MW367.42 g/mol
LogP1.09
Rot. Bonds9

About 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[3-[ethylsulfonyl(methyl)amino]propyl]-1-methylurea

1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[3-[ethylsulfonyl(methyl)amino]propyl]-1-methylurea (PubChem CID 87007583) has the molecular formula C13H23F2N5O3S and a molecular weight of 367.42 g/mol. Its IUPAC name is 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[3-[ethylsulfonyl(methyl)amino]propyl]-1-methylurea.

Molecular Properties

Compound Name1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[3-[ethylsulfonyl(methyl)amino]propyl]-1-methylurea
PubChem CID87007583
Molecular FormulaC13H23F2N5O3S
Molecular Weight367.42 g/mol
Exact Mass367.15
IUPAC Name1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[3-[ethylsulfonyl(methyl)amino]propyl]-1-methylurea
SMILESCCS(=O)(=O)N(C)CCCNC(=O)N(C)Cc1nccn1C(F)F
InChIInChI=1S/C13H23F2N5O3S/c1-4-24(22,23)19(3)8-5-6-17-13(21)18(2)10-11-16-7-9-20(11)12(14)15/h7,9,12H,4-6,8,10H2,1-3H3,(H,17,21)
InChIKeyHBMZFEPNPVRFDH-UHFFFAOYSA-N
XLogP1.09
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,1,1-trifluoro-N-[3-[2-[(E)-hydroxyiminomethyl]-3-methylimidazol-3-ium-1-yl]propyl]methanesulfonamide chloride
CID 136002030
3-sulfanyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]propanamide
CID 177681209
1-Aminopropyl-3-methylimidazolium bis((trifluoromethyl)sulfonyl)imide
CID 145714119
N-[3-(2-propan-2-ylimidazol-1-yl)propyl]ethanesulfonamide
CID 75500248
N-[3-(2-propylimidazol-1-yl)propyl]methanesulfonamide
CID 84590516
N~3~-(methylsulfonyl)-N~1~-[(1-propyl-1H-imidazol-2-yl)methyl]-beta-alaninamide
CID 91835434
2-(3-methylimidazol-3-ium-1-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide
CID 58864684
3-butyl-2-methyl-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate
CID 87285141
1,2-Dimethyl-3-propylimidazol-1-ium;trifluoromethanesulfonamide
CID 88265990
(1-Butyl-3-butylsulfonylimidazol-1-ium-2-yl) trifluoromethanesulfonate
CID 90906570
2-(1-methylimidazol-2-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide
CID 91241686
1-butyl-2-methyl-1H-imidazol-1-ium;1-butyl-3-methylimidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate;chloride
CID 158562167

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[3-[ethylsulfonyl(methyl)amino]propyl]-1-methylurea?
The IUPAC name of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[3-[ethylsulfonyl(methyl)amino]propyl]-1-methylurea (CID 87007583) is 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[3-[ethylsulfonyl(methyl)amino]propyl]-1-methylurea.
What is the SMILES notation for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[3-[ethylsulfonyl(methyl)amino]propyl]-1-methylurea?
The canonical SMILES for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[3-[ethylsulfonyl(methyl)amino]propyl]-1-methylurea is CCS(=O)(=O)N(C)CCCNC(=O)N(C)Cc1nccn1C(F)F.
What is the InChIKey of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[3-[ethylsulfonyl(methyl)amino]propyl]-1-methylurea?
The InChIKey is HBMZFEPNPVRFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F2N5O3S/c1-4-24(22,23)19(3)8-5-6-17-13(21)18(2)10-11-16-7-9-20(11)12(14)15/h7,9,12H,4-6,8,10H2,1-3H3,(H,17,21).
What are the key properties of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[3-[ethylsulfonyl(methyl)amino]propyl]-1-methylurea?
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[3-[ethylsulfonyl(methyl)amino]propyl]-1-methylurea has a molecular weight of 367.42 g/mol, XLogP of 1.09, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[3-[ethylsulfonyl(methyl)amino]propyl]-1-methylurea is sourced from PubChem (CID 87007583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).