N-[[1-[(2-chloro-6-fluorophenyl)methyl]imidazol-2-yl]methyl]-N-prop-2-enylethanesulfonamide

C16H19ClFN3O2S — CID 46139683

IUPACN-[[1-[(2-chloro-6-fluorophenyl)methyl]imidazol-2-yl]methyl]-N-prop-2-enylethanesulfonamide
SMILESC=CCN(Cc1nccn1Cc1c(F)cccc1Cl)S(=O)(=O)CC
InChIInChI=1S/C16H19ClFN3O2S/c1-3-9-21(24(22,23)4-2)12-16-19-8-10-20(16)11-13-14(17)6-5-7-15(13)18/h3,5-8,10H,1,4,9,11-12H2,2H3
InChIKeyMRVWILAQLHGBRU-UHFFFAOYSA-N
MW371.87 g/mol
LogP3.06
Rot. Bonds8

About N-[[1-[(2-chloro-6-fluorophenyl)methyl]imidazol-2-yl]methyl]-N-prop-2-enylethanesulfonamide

N-[[1-[(2-chloro-6-fluorophenyl)methyl]imidazol-2-yl]methyl]-N-prop-2-enylethanesulfonamide (PubChem CID 46139683) has the molecular formula C16H19ClFN3O2S and a molecular weight of 371.87 g/mol. Its IUPAC name is N-[[1-[(2-chloro-6-fluorophenyl)methyl]imidazol-2-yl]methyl]-N-prop-2-enylethanesulfonamide.

Molecular Properties

Compound NameN-[[1-[(2-chloro-6-fluorophenyl)methyl]imidazol-2-yl]methyl]-N-prop-2-enylethanesulfonamide
PubChem CID46139683
Molecular FormulaC16H19ClFN3O2S
Molecular Weight371.87 g/mol
Exact Mass371.09
IUPAC NameN-[[1-[(2-chloro-6-fluorophenyl)methyl]imidazol-2-yl]methyl]-N-prop-2-enylethanesulfonamide
SMILESC=CCN(Cc1nccn1Cc1c(F)cccc1Cl)S(=O)(=O)CC
InChIInChI=1S/C16H19ClFN3O2S/c1-3-9-21(24(22,23)4-2)12-16-19-8-10-20(16)11-13-14(17)6-5-7-15(13)18/h3,5-8,10H,1,4,9,11-12H2,2H3
InChIKeyMRVWILAQLHGBRU-UHFFFAOYSA-N
XLogP3.06
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.87
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-chloro-6-fluorophenyl)methyl]imidazol-2-yl]methyl]-N-prop-2-enylethanesulfonamide?
The IUPAC name of N-[[1-[(2-chloro-6-fluorophenyl)methyl]imidazol-2-yl]methyl]-N-prop-2-enylethanesulfonamide (CID 46139683) is N-[[1-[(2-chloro-6-fluorophenyl)methyl]imidazol-2-yl]methyl]-N-prop-2-enylethanesulfonamide.
What is the SMILES notation for N-[[1-[(2-chloro-6-fluorophenyl)methyl]imidazol-2-yl]methyl]-N-prop-2-enylethanesulfonamide?
The canonical SMILES for N-[[1-[(2-chloro-6-fluorophenyl)methyl]imidazol-2-yl]methyl]-N-prop-2-enylethanesulfonamide is C=CCN(Cc1nccn1Cc1c(F)cccc1Cl)S(=O)(=O)CC.
What is the InChIKey of N-[[1-[(2-chloro-6-fluorophenyl)methyl]imidazol-2-yl]methyl]-N-prop-2-enylethanesulfonamide?
The InChIKey is MRVWILAQLHGBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFN3O2S/c1-3-9-21(24(22,23)4-2)12-16-19-8-10-20(16)11-13-14(17)6-5-7-15(13)18/h3,5-8,10H,1,4,9,11-12H2,2H3.
What are the key properties of N-[[1-[(2-chloro-6-fluorophenyl)methyl]imidazol-2-yl]methyl]-N-prop-2-enylethanesulfonamide?
N-[[1-[(2-chloro-6-fluorophenyl)methyl]imidazol-2-yl]methyl]-N-prop-2-enylethanesulfonamide has a molecular weight of 371.87 g/mol, XLogP of 3.06, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-chloro-6-fluorophenyl)methyl]imidazol-2-yl]methyl]-N-prop-2-enylethanesulfonamide is sourced from PubChem (CID 46139683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).