3-(2-chloro-5-methoxyphenyl)sulfonyl-1-[2-(2,6-difluorophenyl)-1H-imidazol-5-yl]-2-iminopropan-1-one

C19H14ClF2N3O4S — CID 130437803

IUPAC3-(2-chloro-5-methoxyphenyl)sulfonyl-1-[2-(2,6-difluorophenyl)-1H-imidazol-5-yl]-2-iminopropan-1-one
SMILES[H]/N=C(/CS(=O)(=O)c1cc(OC)ccc1Cl)C(=O)c1cnc(-c2c(F)cccc2F)[nH]1
InChIInChI=1S/C19H14ClF2N3O4S/c1-29-10-5-6-11(20)16(7-10)30(27,28)9-14(23)18(26)15-8-24-19(25-15)17-12(21)3-2-4-13(17)22/h2-8,23H,9H2,1H3,(H,24,25)/b23-14-
InChIKeyMSCMOWYJVJXLNW-UCQKPKSFSA-N
MW453.85 g/mol
LogP3.69
Rot. Bonds7

About 3-(2-chloro-5-methoxyphenyl)sulfonyl-1-[2-(2,6-difluorophenyl)-1H-imidazol-5-yl]-2-iminopropan-1-one

3-(2-chloro-5-methoxyphenyl)sulfonyl-1-[2-(2,6-difluorophenyl)-1H-imidazol-5-yl]-2-iminopropan-1-one (PubChem CID 130437803) has the molecular formula C19H14ClF2N3O4S and a molecular weight of 453.85 g/mol. Its IUPAC name is 3-(2-chloro-5-methoxyphenyl)sulfonyl-1-[2-(2,6-difluorophenyl)-1H-imidazol-5-yl]-2-iminopropan-1-one.

Molecular Properties

Compound Name3-(2-chloro-5-methoxyphenyl)sulfonyl-1-[2-(2,6-difluorophenyl)-1H-imidazol-5-yl]-2-iminopropan-1-one
PubChem CID130437803
Molecular FormulaC19H14ClF2N3O4S
Molecular Weight453.85 g/mol
Exact Mass453.04
IUPAC Name3-(2-chloro-5-methoxyphenyl)sulfonyl-1-[2-(2,6-difluorophenyl)-1H-imidazol-5-yl]-2-iminopropan-1-one
SMILES[H]/N=C(/CS(=O)(=O)c1cc(OC)ccc1Cl)C(=O)c1cnc(-c2c(F)cccc2F)[nH]1
InChIInChI=1S/C19H14ClF2N3O4S/c1-29-10-5-6-11(20)16(7-10)30(27,28)9-14(23)18(26)15-8-24-19(25-15)17-12(21)3-2-4-13(17)22/h2-8,23H,9H2,1H3,(H,24,25)/b23-14-
InChIKeyMSCMOWYJVJXLNW-UCQKPKSFSA-N
XLogP3.69
TPSA112.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.85
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_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-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
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
N-(2-chloro-5-methoxyphenyl)sulfonyl-1-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide
CID 139453108
N-(2-chloro-5-methoxyphenyl)sulfonyl-1-(3,5-difluorophenyl)-2-methylimidazole-4-carboxamide
CID 139453113
N-(2-chloro-5-methoxyphenyl)sulfonyl-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methylimidazole-4-carboxamide
CID 139453131
N-(2-chloro-5-methoxyphenyl)sulfonyl-1-(3,5-difluorophenyl)-2-ethylimidazole-4-carboxamide
CID 139453133

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-5-methoxyphenyl)sulfonyl-1-[2-(2,6-difluorophenyl)-1H-imidazol-5-yl]-2-iminopropan-1-one?
The IUPAC name of 3-(2-chloro-5-methoxyphenyl)sulfonyl-1-[2-(2,6-difluorophenyl)-1H-imidazol-5-yl]-2-iminopropan-1-one (CID 130437803) is 3-(2-chloro-5-methoxyphenyl)sulfonyl-1-[2-(2,6-difluorophenyl)-1H-imidazol-5-yl]-2-iminopropan-1-one.
What is the SMILES notation for 3-(2-chloro-5-methoxyphenyl)sulfonyl-1-[2-(2,6-difluorophenyl)-1H-imidazol-5-yl]-2-iminopropan-1-one?
The canonical SMILES for 3-(2-chloro-5-methoxyphenyl)sulfonyl-1-[2-(2,6-difluorophenyl)-1H-imidazol-5-yl]-2-iminopropan-1-one is [H]/N=C(/CS(=O)(=O)c1cc(OC)ccc1Cl)C(=O)c1cnc(-c2c(F)cccc2F)[nH]1.
What is the InChIKey of 3-(2-chloro-5-methoxyphenyl)sulfonyl-1-[2-(2,6-difluorophenyl)-1H-imidazol-5-yl]-2-iminopropan-1-one?
The InChIKey is MSCMOWYJVJXLNW-UCQKPKSFSA-N. The full InChI is InChI=1S/C19H14ClF2N3O4S/c1-29-10-5-6-11(20)16(7-10)30(27,28)9-14(23)18(26)15-8-24-19(25-15)17-12(21)3-2-4-13(17)22/h2-8,23H,9H2,1H3,(H,24,25)/b23-14-.
What are the key properties of 3-(2-chloro-5-methoxyphenyl)sulfonyl-1-[2-(2,6-difluorophenyl)-1H-imidazol-5-yl]-2-iminopropan-1-one?
3-(2-chloro-5-methoxyphenyl)sulfonyl-1-[2-(2,6-difluorophenyl)-1H-imidazol-5-yl]-2-iminopropan-1-one has a molecular weight of 453.85 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5-methoxyphenyl)sulfonyl-1-[2-(2,6-difluorophenyl)-1H-imidazol-5-yl]-2-iminopropan-1-one is sourced from PubChem (CID 130437803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).