[4-[(Z)-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate

C26H23ClF3N3O7S — CID 124534944

IUPAC[4-[(Z)-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
SMILESCOC(=O)Oc1ccc(/C=N\NC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(=O)(=O)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C26H23ClF3N3O7S/c1-16-4-8-19(9-5-16)41(36,37)33(18-7-10-21(27)20(13-18)26(28,29)30)15-24(34)32-31-14-17-6-11-22(23(12-17)38-2)40-25(35)39-3/h4-14H,15H2,1-3H3,(H,32,34)/b31-14-
InChIKeyWSONCCGJIQYGBQ-AQLQTECXSA-N
MW614.00 g/mol
LogP5.17
Rot. Bonds9

About [4-[(Z)-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate

[4-[(Z)-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate (PubChem CID 124534944) has the molecular formula C26H23ClF3N3O7S and a molecular weight of 614.00 g/mol. Its IUPAC name is [4-[(Z)-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate.

Molecular Properties

Compound Name[4-[(Z)-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
PubChem CID124534944
Molecular FormulaC26H23ClF3N3O7S
Molecular Weight614.00 g/mol
Exact Mass613.09
IUPAC Name[4-[(Z)-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
SMILESCOC(=O)Oc1ccc(/C=N\NC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(=O)(=O)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C26H23ClF3N3O7S/c1-16-4-8-19(9-5-16)41(36,37)33(18-7-10-21(27)20(13-18)26(28,29)30)15-24(34)32-31-14-17-6-11-22(23(12-17)38-2)40-25(35)39-3/h4-14H,15H2,1-3H3,(H,32,34)/b31-14-
InChIKeyWSONCCGJIQYGBQ-AQLQTECXSA-N
XLogP5.17
TPSA123.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.00
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

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[4-[[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
CID 4233544
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]acetamide
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[4-[(Z)-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
CID 6310929
[4-[(E)-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
CID 43882059
[4-[(Z)-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 98107956
[4-[(Z)-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
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2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]acetamide
CID 100560403
2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]acetamide
CID 100560413
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]acetamide
CID 6078694
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CID 43895053

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate?
The IUPAC name of [4-[(Z)-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate (CID 124534944) is [4-[(Z)-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate.
What is the SMILES notation for [4-[(Z)-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate?
The canonical SMILES for [4-[(Z)-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate is COC(=O)Oc1ccc(/C=N\NC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(=O)(=O)c2ccc(C)cc2)cc1OC.
What is the InChIKey of [4-[(Z)-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate?
The InChIKey is WSONCCGJIQYGBQ-AQLQTECXSA-N. The full InChI is InChI=1S/C26H23ClF3N3O7S/c1-16-4-8-19(9-5-16)41(36,37)33(18-7-10-21(27)20(13-18)26(28,29)30)15-24(34)32-31-14-17-6-11-22(23(12-17)38-2)40-25(35)39-3/h4-14H,15H2,1-3H3,(H,32,34)/b31-14-.
What are the key properties of [4-[(Z)-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate?
[4-[(Z)-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate has a molecular weight of 614.00 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate is sourced from PubChem (CID 124534944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).