2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]acetamide

C29H28ClF3N4O6S — CID 124631543

IUPAC2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]acetamide
SMILESO=C(COc1ccc(/C=N\NC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(=O)(=O)c2ccccc2)cc1)NC[C@@H]1CCCO1
InChIInChI=1S/C29H28ClF3N4O6S/c30-25-13-10-21(29(31,32)33)15-26(25)37(44(40,41)24-6-2-1-3-7-24)18-27(38)36-35-16-20-8-11-22(12-9-20)43-19-28(39)34-17-23-5-4-14-42-23/h1-3,6-13,15-16,23H,4-5,14,17-19H2,(H,34,39)(H,36,38)/b35-16-/t23-/m0/s1
InChIKeyZMMGGUHHTNJRBK-UIJLWAPSSA-N
MW653.08 g/mol
LogP4.38
Rot. Bonds12

About 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]acetamide

2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]acetamide (PubChem CID 124631543) has the molecular formula C29H28ClF3N4O6S and a molecular weight of 653.08 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]acetamide
PubChem CID124631543
Molecular FormulaC29H28ClF3N4O6S
Molecular Weight653.08 g/mol
Exact Mass652.14
IUPAC Name2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]acetamide
SMILESO=C(COc1ccc(/C=N\NC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(=O)(=O)c2ccccc2)cc1)NC[C@@H]1CCCO1
InChIInChI=1S/C29H28ClF3N4O6S/c30-25-13-10-21(29(31,32)33)15-26(25)37(44(40,41)24-6-2-1-3-7-24)18-27(38)36-35-16-20-8-11-22(12-9-20)43-19-28(39)34-17-23-5-4-14-42-23/h1-3,6-13,15-16,23H,4-5,14,17-19H2,(H,34,39)(H,36,38)/b35-16-/t23-/m0/s1
InChIKeyZMMGGUHHTNJRBK-UIJLWAPSSA-N
XLogP4.38
TPSA126.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.08
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[(Z)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]acetamide
CID 124631544
tert-butyl 2-[4-[(Z)-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 6252120
2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(E)-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]methylideneamino]acetamide
CID 43881252
2-[benzenesulfonyl(benzyl)amino]-N-[(E)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]acetamide
CID 98063648
2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide
CID 43880016
2-[(4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]acetamide
CID 124539686
2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]-N-(oxolan-2-ylmethyl)acetamide
CID 2912776
2-[N-(benzenesulfonyl)-2-chloroanilino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 1143030
2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 6067105
4-fluoro-N-[(E)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]benzamide
CID 94833161
tert-butyl 2-[4-[[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3448496
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[(Z)-[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]acetamide
CID 126191452

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]acetamide (CID 124631543) is 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]acetamide is O=C(COc1ccc(/C=N\NC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(=O)(=O)c2ccccc2)cc1)NC[C@@H]1CCCO1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]acetamide?
The InChIKey is ZMMGGUHHTNJRBK-UIJLWAPSSA-N. The full InChI is InChI=1S/C29H28ClF3N4O6S/c30-25-13-10-21(29(31,32)33)15-26(25)37(44(40,41)24-6-2-1-3-7-24)18-27(38)36-35-16-20-8-11-22(12-9-20)43-19-28(39)34-17-23-5-4-14-42-23/h1-3,6-13,15-16,23H,4-5,14,17-19H2,(H,34,39)(H,36,38)/b35-16-/t23-/m0/s1.
What are the key properties of 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]acetamide?
2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]acetamide has a molecular weight of 653.08 g/mol, XLogP of 4.38, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 124631543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).