N-[(Z)-[2-bromo-5-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[(4-methylphenyl)sulfonylamino]acetamide

C23H21BrFN3O4S — CID 6009917

IUPACN-[(Z)-[2-bromo-5-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[(4-methylphenyl)sulfonylamino]acetamide
SMILESCc1ccc(S(=O)(=O)NCC(=O)N/N=C\c2cc(OCc3ccc(F)cc3)ccc2Br)cc1
InChIInChI=1S/C23H21BrFN3O4S/c1-16-2-9-21(10-3-16)33(30,31)27-14-23(29)28-26-13-18-12-20(8-11-22(18)24)32-15-17-4-6-19(25)7-5-17/h2-13,27H,14-15H2,1H3,(H,28,29)/b26-13-
InChIKeyIAWJJGUOTDCENY-ZMFRSBBQSA-N
MW534.41 g/mol
LogP3.90
Rot. Bonds9

About N-[(Z)-[2-bromo-5-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[(4-methylphenyl)sulfonylamino]acetamide

N-[(Z)-[2-bromo-5-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[(4-methylphenyl)sulfonylamino]acetamide (PubChem CID 6009917) has the molecular formula C23H21BrFN3O4S and a molecular weight of 534.41 g/mol. Its IUPAC name is N-[(Z)-[2-bromo-5-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[(4-methylphenyl)sulfonylamino]acetamide.

Molecular Properties

Compound NameN-[(Z)-[2-bromo-5-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[(4-methylphenyl)sulfonylamino]acetamide
PubChem CID6009917
Molecular FormulaC23H21BrFN3O4S
Molecular Weight534.41 g/mol
Exact Mass533.04
IUPAC NameN-[(Z)-[2-bromo-5-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[(4-methylphenyl)sulfonylamino]acetamide
SMILESCc1ccc(S(=O)(=O)NCC(=O)N/N=C\c2cc(OCc3ccc(F)cc3)ccc2Br)cc1
InChIInChI=1S/C23H21BrFN3O4S/c1-16-2-9-21(10-3-16)33(30,31)27-14-23(29)28-26-13-18-12-20(8-11-22(18)24)32-15-17-4-6-19(25)7-5-17/h2-13,27H,14-15H2,1H3,(H,28,29)/b26-13-
InChIKeyIAWJJGUOTDCENY-ZMFRSBBQSA-N
XLogP3.90
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.41
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(benzenesulfonamido)-N-[(Z)-(2-bromo-5-prop-2-ynoxyphenyl)methylideneamino]acetamide
CID 6083442
N-[2-[2-[2-(4-fluorophenyl)acetyl]hydrazinyl]-2-oxoethyl]-4-methylbenzenesulfonamide
CID 71696139
N-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]acetamide
CID 894224
2-(4-bromo-3-methylphenoxy)-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 19190500
[4-[(Z)-[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 6379962
[4-[[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 4158530
[4-bromo-2-[[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 3636884
N-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126192299
2-[[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfonylamino]-N-hydroxyacetamide
CID 72714081
2-[(4-methylphenyl)sulfonylamino]-N-[(Z)-(2-oxo-1H-quinolin-3-yl)methylideneamino]acetamide
CID 136782146
N-[2-[(2E)-2-[(2-bromo-5-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-4-methylbenzamide
CID 51061390
2-(benzenesulfonamido)-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 135710674

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[2-bromo-5-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[(4-methylphenyl)sulfonylamino]acetamide?
The IUPAC name of N-[(Z)-[2-bromo-5-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[(4-methylphenyl)sulfonylamino]acetamide (CID 6009917) is N-[(Z)-[2-bromo-5-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[(4-methylphenyl)sulfonylamino]acetamide.
What is the SMILES notation for N-[(Z)-[2-bromo-5-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[(4-methylphenyl)sulfonylamino]acetamide?
The canonical SMILES for N-[(Z)-[2-bromo-5-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[(4-methylphenyl)sulfonylamino]acetamide is Cc1ccc(S(=O)(=O)NCC(=O)N/N=C\c2cc(OCc3ccc(F)cc3)ccc2Br)cc1.
What is the InChIKey of N-[(Z)-[2-bromo-5-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[(4-methylphenyl)sulfonylamino]acetamide?
The InChIKey is IAWJJGUOTDCENY-ZMFRSBBQSA-N. The full InChI is InChI=1S/C23H21BrFN3O4S/c1-16-2-9-21(10-3-16)33(30,31)27-14-23(29)28-26-13-18-12-20(8-11-22(18)24)32-15-17-4-6-19(25)7-5-17/h2-13,27H,14-15H2,1H3,(H,28,29)/b26-13-.
What are the key properties of N-[(Z)-[2-bromo-5-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[(4-methylphenyl)sulfonylamino]acetamide?
N-[(Z)-[2-bromo-5-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[(4-methylphenyl)sulfonylamino]acetamide has a molecular weight of 534.41 g/mol, XLogP of 3.90, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[2-bromo-5-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[(4-methylphenyl)sulfonylamino]acetamide is sourced from PubChem (CID 6009917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).