N-[[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-[(4-methylphenyl)sulfonylamino]benzamide

C28H24BrN3O4S — CID 4153906

IUPACN-[[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-[(4-methylphenyl)sulfonylamino]benzamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C(=O)NN=Cc3ccccc3OCc3ccc(Br)cc3)cc2)cc1
InChIInChI=1S/C28H24BrN3O4S/c1-20-6-16-26(17-7-20)37(34,35)32-25-14-10-22(11-15-25)28(33)31-30-18-23-4-2-3-5-27(23)36-19-21-8-12-24(29)13-9-21/h2-18,32H,19H2,1H3,(H,31,33)
InChIKeyLAIVOHVFWWXWEJ-UHFFFAOYSA-N
MW578.49 g/mol
LogP5.90
Rot. Bonds9

About N-[[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-[(4-methylphenyl)sulfonylamino]benzamide

N-[[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-[(4-methylphenyl)sulfonylamino]benzamide (PubChem CID 4153906) has the molecular formula C28H24BrN3O4S and a molecular weight of 578.49 g/mol. Its IUPAC name is N-[[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-[(4-methylphenyl)sulfonylamino]benzamide.

Molecular Properties

Compound NameN-[[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-[(4-methylphenyl)sulfonylamino]benzamide
PubChem CID4153906
Molecular FormulaC28H24BrN3O4S
Molecular Weight578.49 g/mol
Exact Mass577.07
IUPAC NameN-[[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-[(4-methylphenyl)sulfonylamino]benzamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C(=O)NN=Cc3ccccc3OCc3ccc(Br)cc3)cc2)cc1
InChIInChI=1S/C28H24BrN3O4S/c1-20-6-16-26(17-7-20)37(34,35)32-25-14-10-22(11-15-25)28(33)31-30-18-23-4-2-3-5-27(23)36-19-21-8-12-24(29)13-9-21/h2-18,32H,19H2,1H3,(H,31,33)
InChIKeyLAIVOHVFWWXWEJ-UHFFFAOYSA-N
XLogP5.90
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.49
LogP ≤ 55.90
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

N-[(E)-(2-hydroxyphenyl)methylideneamino]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 135606823
[4-bromo-2-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 4689967
4-bromo-N-[(Z)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 126346827
N-[(E)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-methoxybenzamide
CID 96886048
4-[(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]benzamide
CID 6024079
4-[(4-bromophenyl)sulfonylamino]-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]benzamide
CID 6904569
4-[(4-chlorophenyl)sulfonylamino]-N-[(E)-(2-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 45055049
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 4078095
4-(benzenesulfonamido)-N-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 4287720
3-chloro-4-methyl-N-[(Z)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide
CID 126060693
[2-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]-4-bromophenyl] 3-methylbenzoate
CID 5083303
2-chloro-4-methyl-N-[(Z)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide
CID 126060012

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-[(4-methylphenyl)sulfonylamino]benzamide?
The IUPAC name of N-[[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-[(4-methylphenyl)sulfonylamino]benzamide (CID 4153906) is N-[[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-[(4-methylphenyl)sulfonylamino]benzamide.
What is the SMILES notation for N-[[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-[(4-methylphenyl)sulfonylamino]benzamide?
The canonical SMILES for N-[[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-[(4-methylphenyl)sulfonylamino]benzamide is Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NN=Cc3ccccc3OCc3ccc(Br)cc3)cc2)cc1.
What is the InChIKey of N-[[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-[(4-methylphenyl)sulfonylamino]benzamide?
The InChIKey is LAIVOHVFWWXWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24BrN3O4S/c1-20-6-16-26(17-7-20)37(34,35)32-25-14-10-22(11-15-25)28(33)31-30-18-23-4-2-3-5-27(23)36-19-21-8-12-24(29)13-9-21/h2-18,32H,19H2,1H3,(H,31,33).
What are the key properties of N-[[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-[(4-methylphenyl)sulfonylamino]benzamide?
N-[[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-[(4-methylphenyl)sulfonylamino]benzamide has a molecular weight of 578.49 g/mol, XLogP of 5.90, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-[(4-methylphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 4153906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).