(1E)-N-[4-[[2-[4-chloro-2-[3-cyano-5-(trifluoromethyl)benzoyl]phenoxy]acetyl]amino]-3-methylphenyl]sulfonyl-2-methylpropanimidate

C28H22ClF3N3O6S- — CID 23596848

IUPAC(1E)-N-[4-[[2-[4-chloro-2-[3-cyano-5-(trifluoromethyl)benzoyl]phenoxy]acetyl]amino]-3-methylphenyl]sulfonyl-2-methylpropanimidate
SMILESCc1cc(S(=O)(=O)/N=C(/[O-])C(C)C)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1cc(C#N)cc(C(F)(F)F)c1
InChIInChI=1S/C28H23ClF3N3O6S/c1-15(2)27(38)35-42(39,40)21-5-6-23(16(3)8-21)34-25(36)14-41-24-7-4-20(29)12-22(24)26(37)18-9-17(13-33)10-19(11-18)28(30,31)32/h4-12,15H,14H2,1-3H3,(H,34,36)(H,35,38)/p-1
InChIKeyOAHFTSFEBLVYHZ-UHFFFAOYSA-M
MW621.01 g/mol
LogP4.89
Rot. Bonds9

About (1E)-N-[4-[[2-[4-chloro-2-[3-cyano-5-(trifluoromethyl)benzoyl]phenoxy]acetyl]amino]-3-methylphenyl]sulfonyl-2-methylpropanimidate

(1E)-N-[4-[[2-[4-chloro-2-[3-cyano-5-(trifluoromethyl)benzoyl]phenoxy]acetyl]amino]-3-methylphenyl]sulfonyl-2-methylpropanimidate (PubChem CID 23596848) has the molecular formula C28H22ClF3N3O6S- and a molecular weight of 621.01 g/mol. Its IUPAC name is (1E)-N-[4-[[2-[4-chloro-2-[3-cyano-5-(trifluoromethyl)benzoyl]phenoxy]acetyl]amino]-3-methylphenyl]sulfonyl-2-methylpropanimidate.

Molecular Properties

Compound Name(1E)-N-[4-[[2-[4-chloro-2-[3-cyano-5-(trifluoromethyl)benzoyl]phenoxy]acetyl]amino]-3-methylphenyl]sulfonyl-2-methylpropanimidate
PubChem CID23596848
Molecular FormulaC28H22ClF3N3O6S-
Molecular Weight621.01 g/mol
Exact Mass620.09
IUPAC Name(1E)-N-[4-[[2-[4-chloro-2-[3-cyano-5-(trifluoromethyl)benzoyl]phenoxy]acetyl]amino]-3-methylphenyl]sulfonyl-2-methylpropanimidate
SMILESCc1cc(S(=O)(=O)/N=C(/[O-])C(C)C)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1cc(C#N)cc(C(F)(F)F)c1
InChIInChI=1S/C28H23ClF3N3O6S/c1-15(2)27(38)35-42(39,40)21-5-6-23(16(3)8-21)34-25(36)14-41-24-7-4-20(29)12-22(24)26(37)18-9-17(13-33)10-19(11-18)28(30,31)32/h4-12,15H,14H2,1-3H3,(H,34,36)(H,35,38)/p-1
InChIKeyOAHFTSFEBLVYHZ-UHFFFAOYSA-M
XLogP4.89
TPSA148.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.01
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[2-[4-chloro-2-(3-chloro-5-cyanobenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]sulfonyl-2-methylpropanamide
CID 10303876
tert-butyl N-[1-[[4-[[2-[4-chloro-2-(3-chloro-5-cyanobenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]sulfonylamino]-1-oxopropan-2-yl]carbamate
CID 23596871
2-[4-chloro-2-[3-methyl-5-(trifluoromethyl)benzoyl]phenoxy]-N-[2-methyl-4-(3-sulfamoylpropoxy)phenyl]acetamide
CID 162577845
N-[4-[[2-[4-chloro-2-(3-cyano-5-methylbenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]sulfonyl-3-piperidin-1-ylpropanamide
CID 142167331
2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]-N-[4-(cyclopropylsulfamoyl)-2-methylphenyl]acetamide
CID 58962489
N-[4-(acetylsulfamoyl)-2-methylphenyl]-2-[4-chloro-2-(3-chloro-2-cyanobenzoyl)phenoxy]acetamide
CID 91405841
2-[4-chloro-2-(3-chloro-5-isocyanobenzoyl)phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide
CID 23596816
2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]-N-[2-methyl-4-(pyridin-4-ylmethylsulfamoyl)phenyl]acetamide
CID 58962429
2-[4-chloro-2-[4-isocyano-2-(trifluoromethyl)benzoyl]phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide
CID 58962683
2-[4-chloro-2-(3-chloro-5-cyanobenzoyl)phenoxy]-N-[2-methyl-4-[3-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]propoxy]phenyl]acetamide
CID 44529474
2-[4-chloro-2-(1,3-thiazole-2-carbonyl)phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide
CID 23149112
2-[4-chloro-2-(4-cyanobenzoyl)phenoxy]-N-[2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]acetamide
CID 11656563

Frequently Asked Questions

What is the IUPAC name of (1E)-N-[4-[[2-[4-chloro-2-[3-cyano-5-(trifluoromethyl)benzoyl]phenoxy]acetyl]amino]-3-methylphenyl]sulfonyl-2-methylpropanimidate?
The IUPAC name of (1E)-N-[4-[[2-[4-chloro-2-[3-cyano-5-(trifluoromethyl)benzoyl]phenoxy]acetyl]amino]-3-methylphenyl]sulfonyl-2-methylpropanimidate (CID 23596848) is (1E)-N-[4-[[2-[4-chloro-2-[3-cyano-5-(trifluoromethyl)benzoyl]phenoxy]acetyl]amino]-3-methylphenyl]sulfonyl-2-methylpropanimidate.
What is the SMILES notation for (1E)-N-[4-[[2-[4-chloro-2-[3-cyano-5-(trifluoromethyl)benzoyl]phenoxy]acetyl]amino]-3-methylphenyl]sulfonyl-2-methylpropanimidate?
The canonical SMILES for (1E)-N-[4-[[2-[4-chloro-2-[3-cyano-5-(trifluoromethyl)benzoyl]phenoxy]acetyl]amino]-3-methylphenyl]sulfonyl-2-methylpropanimidate is Cc1cc(S(=O)(=O)/N=C(/[O-])C(C)C)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1cc(C#N)cc(C(F)(F)F)c1.
What is the InChIKey of (1E)-N-[4-[[2-[4-chloro-2-[3-cyano-5-(trifluoromethyl)benzoyl]phenoxy]acetyl]amino]-3-methylphenyl]sulfonyl-2-methylpropanimidate?
The InChIKey is OAHFTSFEBLVYHZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H23ClF3N3O6S/c1-15(2)27(38)35-42(39,40)21-5-6-23(16(3)8-21)34-25(36)14-41-24-7-4-20(29)12-22(24)26(37)18-9-17(13-33)10-19(11-18)28(30,31)32/h4-12,15H,14H2,1-3H3,(H,34,36)(H,35,38)/p-1.
What are the key properties of (1E)-N-[4-[[2-[4-chloro-2-[3-cyano-5-(trifluoromethyl)benzoyl]phenoxy]acetyl]amino]-3-methylphenyl]sulfonyl-2-methylpropanimidate?
(1E)-N-[4-[[2-[4-chloro-2-[3-cyano-5-(trifluoromethyl)benzoyl]phenoxy]acetyl]amino]-3-methylphenyl]sulfonyl-2-methylpropanimidate has a molecular weight of 621.01 g/mol, XLogP of 4.89, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-N-[4-[[2-[4-chloro-2-[3-cyano-5-(trifluoromethyl)benzoyl]phenoxy]acetyl]amino]-3-methylphenyl]sulfonyl-2-methylpropanimidate is sourced from PubChem (CID 23596848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).