2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide

C26H23ClF3N3O5S — CID 6067105

IUPAC2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide
SMILESC=CCOc1ccc(/C=N\NC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(=O)(=O)c2ccccc2)cc1OC
InChIInChI=1S/C26H23ClF3N3O5S/c1-3-13-38-23-12-9-18(14-24(23)37-2)16-31-32-25(34)17-33(39(35,36)20-7-5-4-6-8-20)22-15-19(26(28,29)30)10-11-21(22)27/h3-12,14-16H,1,13,17H2,2H3,(H,32,34)/b31-16-
InChIKeyMSJIWXJGIRIFQG-ACXHZZMFSA-N
MW582.00 g/mol
LogP5.28
Rot. Bonds11

About 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide

2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide (PubChem CID 6067105) has the molecular formula C26H23ClF3N3O5S and a molecular weight of 582.00 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide
PubChem CID6067105
Molecular FormulaC26H23ClF3N3O5S
Molecular Weight582.00 g/mol
Exact Mass581.10
IUPAC Name2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide
SMILESC=CCOc1ccc(/C=N\NC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(=O)(=O)c2ccccc2)cc1OC
InChIInChI=1S/C26H23ClF3N3O5S/c1-3-13-38-23-12-9-18(14-24(23)37-2)16-31-32-25(34)17-33(39(35,36)20-7-5-4-6-8-20)22-15-19(26(28,29)30)10-11-21(22)27/h3-12,14-16H,1,13,17H2,2H3,(H,32,34)/b31-16-
InChIKeyMSJIWXJGIRIFQG-ACXHZZMFSA-N
XLogP5.28
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.00
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide
CID 43880016
2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 126132550
tert-butyl 2-[4-[(Z)-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 6252120
2-[benzenesulfonyl(benzyl)amino]-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 92511510
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]acetamide
CID 92847980
2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]acetamide
CID 124544379
[4-[(Z)-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
CID 6310929
2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 126192355
2-[N-(benzenesulfonyl)-2,4-dichloroanilino]-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]acetamide
CID 124535426
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(3,4-dimethoxyphenyl)methylideneamino]acetamide
CID 2250542
2-[N-(benzenesulfonyl)-2-chloroanilino]-N-[(Z)-(4-methoxyphenyl)methylideneamino]acetamide
CID 92644288
2-(N-(4-chlorophenyl)sulfonylanilino)-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126035694

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide (CID 6067105) is 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide is C=CCOc1ccc(/C=N\NC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(=O)(=O)c2ccccc2)cc1OC.
What is the InChIKey of 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide?
The InChIKey is MSJIWXJGIRIFQG-ACXHZZMFSA-N. The full InChI is InChI=1S/C26H23ClF3N3O5S/c1-3-13-38-23-12-9-18(14-24(23)37-2)16-31-32-25(34)17-33(39(35,36)20-7-5-4-6-8-20)22-15-19(26(28,29)30)10-11-21(22)27/h3-12,14-16H,1,13,17H2,2H3,(H,32,34)/b31-16-.
What are the key properties of 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide?
2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide has a molecular weight of 582.00 g/mol, XLogP of 5.28, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 6067105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).