2-(2-chloro-5-methoxyphenyl)sulfonyl-1-[2-(2,6-difluorophenyl)-1H-imidazol-5-yl]prop-2-en-1-one

C19H13ClF2N2O4S — CID 146335016

IUPAC2-(2-chloro-5-methoxyphenyl)sulfonyl-1-[2-(2,6-difluorophenyl)-1H-imidazol-5-yl]prop-2-en-1-one
SMILESC=C(C(=O)c1cnc(-c2c(F)cccc2F)[nH]1)S(=O)(=O)c1cc(OC)ccc1Cl
InChIInChI=1S/C19H13ClF2N2O4S/c1-10(29(26,27)16-8-11(28-2)6-7-12(16)20)18(25)15-9-23-19(24-15)17-13(21)4-3-5-14(17)22/h3-9H,1H2,2H3,(H,23,24)
InChIKeyWZQVCXZKJSNVQL-UHFFFAOYSA-N
MW438.84 g/mol
LogP4.19
Rot. Bonds6

About 2-(2-chloro-5-methoxyphenyl)sulfonyl-1-[2-(2,6-difluorophenyl)-1H-imidazol-5-yl]prop-2-en-1-one

2-(2-chloro-5-methoxyphenyl)sulfonyl-1-[2-(2,6-difluorophenyl)-1H-imidazol-5-yl]prop-2-en-1-one (PubChem CID 146335016) has the molecular formula C19H13ClF2N2O4S and a molecular weight of 438.84 g/mol. Its IUPAC name is 2-(2-chloro-5-methoxyphenyl)sulfonyl-1-[2-(2,6-difluorophenyl)-1H-imidazol-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name2-(2-chloro-5-methoxyphenyl)sulfonyl-1-[2-(2,6-difluorophenyl)-1H-imidazol-5-yl]prop-2-en-1-one
PubChem CID146335016
Molecular FormulaC19H13ClF2N2O4S
Molecular Weight438.84 g/mol
Exact Mass438.03
IUPAC Name2-(2-chloro-5-methoxyphenyl)sulfonyl-1-[2-(2,6-difluorophenyl)-1H-imidazol-5-yl]prop-2-en-1-one
SMILESC=C(C(=O)c1cnc(-c2c(F)cccc2F)[nH]1)S(=O)(=O)c1cc(OC)ccc1Cl
InChIInChI=1S/C19H13ClF2N2O4S/c1-10(29(26,27)16-8-11(28-2)6-7-12(16)20)18(25)15-9-23-19(24-15)17-13(21)4-3-5-14(17)22/h3-9H,1H2,2H3,(H,23,24)
InChIKeyWZQVCXZKJSNVQL-UHFFFAOYSA-N
XLogP4.19
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.84
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[2-[5-(4-fluorophenyl)-1H-imidazol-2-yl]ethyl]-5-methoxybenzenesulfonamide
CID 72106420
(2-phenyl-1H-imidazol-5-yl)-[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-1-yl]methanone
CID 67169935
N-(2-chloro-5-methoxyphenyl)sulfonyl-2-(2-fluorophenyl)-5-methyl-1H-imidazole-4-carboxamide
CID 130437700
3-(2-chloro-5-methoxyphenyl)sulfonyl-1-[2-(2,6-difluorophenyl)-1H-imidazol-5-yl]-2-iminopropan-1-one
CID 130437803
3-(2-Chloro-5-methoxyphenyl)sulfonyl-1-[2-(2-fluoro-6-methylphenyl)-1,5-dimethylimidazol-4-yl]-2-iminopropan-1-one
CID 130437873
2-(2-chloro-6-fluorophenyl)-N-(2-chloro-5-methoxyphenyl)sulfonyl-5-methyl-1H-imidazole-4-carboxamide
CID 130437896
N-(2-chloro-5-methoxyphenyl)sulfonyl-1-[(2,6-difluorophenyl)methyl]imidazole-4-carboxamide
CID 139451192
1-(3-chloro-5-fluorophenyl)-N-(2-chloro-5-methoxyphenyl)sulfonyl-2-methylimidazole-4-carboxamide
CID 139452989
N-(2-chloro-5-methoxyphenyl)sulfonyl-1-[2-chloro-4-(trifluoromethyl)phenyl]imidazole-4-carboxamide
CID 139453052
N-(2-chloro-5-propan-2-yloxyphenyl)sulfonyl-1-[3-fluoro-5-(trifluoromethyl)phenyl]imidazole-4-carboxamide
CID 139453054
N-(2-chloro-5-methoxyphenyl)sulfonyl-1-(2,6-difluorophenyl)-2-methylimidazole-4-carboxamide
CID 139453079
N-(2-chloro-5-methoxyphenyl)sulfonyl-1-[3-methyl-5-(trifluoromethyl)phenyl]imidazole-4-carboxamide
CID 139453082

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-methoxyphenyl)sulfonyl-1-[2-(2,6-difluorophenyl)-1H-imidazol-5-yl]prop-2-en-1-one?
The IUPAC name of 2-(2-chloro-5-methoxyphenyl)sulfonyl-1-[2-(2,6-difluorophenyl)-1H-imidazol-5-yl]prop-2-en-1-one (CID 146335016) is 2-(2-chloro-5-methoxyphenyl)sulfonyl-1-[2-(2,6-difluorophenyl)-1H-imidazol-5-yl]prop-2-en-1-one.
What is the SMILES notation for 2-(2-chloro-5-methoxyphenyl)sulfonyl-1-[2-(2,6-difluorophenyl)-1H-imidazol-5-yl]prop-2-en-1-one?
The canonical SMILES for 2-(2-chloro-5-methoxyphenyl)sulfonyl-1-[2-(2,6-difluorophenyl)-1H-imidazol-5-yl]prop-2-en-1-one is C=C(C(=O)c1cnc(-c2c(F)cccc2F)[nH]1)S(=O)(=O)c1cc(OC)ccc1Cl.
What is the InChIKey of 2-(2-chloro-5-methoxyphenyl)sulfonyl-1-[2-(2,6-difluorophenyl)-1H-imidazol-5-yl]prop-2-en-1-one?
The InChIKey is WZQVCXZKJSNVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF2N2O4S/c1-10(29(26,27)16-8-11(28-2)6-7-12(16)20)18(25)15-9-23-19(24-15)17-13(21)4-3-5-14(17)22/h3-9H,1H2,2H3,(H,23,24).
What are the key properties of 2-(2-chloro-5-methoxyphenyl)sulfonyl-1-[2-(2,6-difluorophenyl)-1H-imidazol-5-yl]prop-2-en-1-one?
2-(2-chloro-5-methoxyphenyl)sulfonyl-1-[2-(2,6-difluorophenyl)-1H-imidazol-5-yl]prop-2-en-1-one has a molecular weight of 438.84 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-methoxyphenyl)sulfonyl-1-[2-(2,6-difluorophenyl)-1H-imidazol-5-yl]prop-2-en-1-one is sourced from PubChem (CID 146335016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).