2-[N-(benzenesulfonyl)-2-methylanilino]-N-[(Z)-(3-bromophenyl)methylideneamino]acetamide

C22H20BrN3O3S — CID 28589218

IUPAC2-[N-(benzenesulfonyl)-2-methylanilino]-N-[(Z)-(3-bromophenyl)methylideneamino]acetamide
SMILESCc1ccccc1N(CC(=O)N/N=C\c1cccc(Br)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H20BrN3O3S/c1-17-8-5-6-13-21(17)26(30(28,29)20-11-3-2-4-12-20)16-22(27)25-24-15-18-9-7-10-19(23)14-18/h2-15H,16H2,1H3,(H,25,27)/b24-15-
InChIKeyUPFDNZNQGKWSHQ-IWIPYMOSSA-N
MW486.39 g/mol
LogP4.10
Rot. Bonds7

About 2-[N-(benzenesulfonyl)-2-methylanilino]-N-[(Z)-(3-bromophenyl)methylideneamino]acetamide

2-[N-(benzenesulfonyl)-2-methylanilino]-N-[(Z)-(3-bromophenyl)methylideneamino]acetamide (PubChem CID 28589218) has the molecular formula C22H20BrN3O3S and a molecular weight of 486.39 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-2-methylanilino]-N-[(Z)-(3-bromophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-2-methylanilino]-N-[(Z)-(3-bromophenyl)methylideneamino]acetamide
PubChem CID28589218
Molecular FormulaC22H20BrN3O3S
Molecular Weight486.39 g/mol
Exact Mass485.04
IUPAC Name2-[N-(benzenesulfonyl)-2-methylanilino]-N-[(Z)-(3-bromophenyl)methylideneamino]acetamide
SMILESCc1ccccc1N(CC(=O)N/N=C\c1cccc(Br)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H20BrN3O3S/c1-17-8-5-6-13-21(17)26(30(28,29)20-11-3-2-4-12-20)16-22(27)25-24-15-18-9-7-10-19(23)14-18/h2-15H,16H2,1H3,(H,25,27)/b24-15-
InChIKeyUPFDNZNQGKWSHQ-IWIPYMOSSA-N
XLogP4.10
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.39
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methylanilino]-N-(benzylideneamino)acetamide
CID 2716777
2-[N-(benzenesulfonyl)-2-methylanilino]-N-[(E)-(4-bromophenyl)methylideneamino]acetamide
CID 43879754
2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(3-methylphenyl)methylideneamino]acetamide
CID 6022806
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[(3-bromophenyl)methylideneamino]acetamide
CID 3108689
2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide
CID 27046659
2-[N-(benzenesulfonyl)-2-methylanilino]-N-(3-bromophenyl)acetamide
CID 30169165
[4-[(Z)-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]phenyl] acetate
CID 28588816
2-[N-(benzenesulfonyl)-4-bromo-2-nitroanilino]-N-[[3-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 3109606
2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-[[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 3108706
N-[(Z)-(2-chlorophenyl)methylideneamino]-2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 28588805
2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-(2-bromophenyl)methylideneamino]acetamide
CID 98049528
2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide
CID 124542642

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-2-methylanilino]-N-[(Z)-(3-bromophenyl)methylideneamino]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-2-methylanilino]-N-[(Z)-(3-bromophenyl)methylideneamino]acetamide (CID 28589218) is 2-[N-(benzenesulfonyl)-2-methylanilino]-N-[(Z)-(3-bromophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-2-methylanilino]-N-[(Z)-(3-bromophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-2-methylanilino]-N-[(Z)-(3-bromophenyl)methylideneamino]acetamide is Cc1ccccc1N(CC(=O)N/N=C\c1cccc(Br)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-2-methylanilino]-N-[(Z)-(3-bromophenyl)methylideneamino]acetamide?
The InChIKey is UPFDNZNQGKWSHQ-IWIPYMOSSA-N. The full InChI is InChI=1S/C22H20BrN3O3S/c1-17-8-5-6-13-21(17)26(30(28,29)20-11-3-2-4-12-20)16-22(27)25-24-15-18-9-7-10-19(23)14-18/h2-15H,16H2,1H3,(H,25,27)/b24-15-.
What are the key properties of 2-[N-(benzenesulfonyl)-2-methylanilino]-N-[(Z)-(3-bromophenyl)methylideneamino]acetamide?
2-[N-(benzenesulfonyl)-2-methylanilino]-N-[(Z)-(3-bromophenyl)methylideneamino]acetamide has a molecular weight of 486.39 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-2-methylanilino]-N-[(Z)-(3-bromophenyl)methylideneamino]acetamide is sourced from PubChem (CID 28589218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).