2-(3-bromo-N-methylsulfonylanilino)-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]acetamide

C18H21BrN4O3S — CID 28589191

IUPAC2-(3-bromo-N-methylsulfonylanilino)-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]acetamide
SMILESCN(C)c1ccc(/C=N\NC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C18H21BrN4O3S/c1-22(2)16-9-7-14(8-10-16)12-20-21-18(24)13-23(27(3,25)26)17-6-4-5-15(19)11-17/h4-12H,13H2,1-3H3,(H,21,24)/b20-12-
InChIKeyOKTDJFRAQRAJMK-NDENLUEZSA-N
MW453.36 g/mol
LogP2.43
Rot. Bonds7

About 2-(3-bromo-N-methylsulfonylanilino)-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]acetamide

2-(3-bromo-N-methylsulfonylanilino)-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]acetamide (PubChem CID 28589191) has the molecular formula C18H21BrN4O3S and a molecular weight of 453.36 g/mol. Its IUPAC name is 2-(3-bromo-N-methylsulfonylanilino)-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(3-bromo-N-methylsulfonylanilino)-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]acetamide
PubChem CID28589191
Molecular FormulaC18H21BrN4O3S
Molecular Weight453.36 g/mol
Exact Mass452.05
IUPAC Name2-(3-bromo-N-methylsulfonylanilino)-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]acetamide
SMILESCN(C)c1ccc(/C=N\NC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C18H21BrN4O3S/c1-22(2)16-9-7-14(8-10-16)12-20-21-18(24)13-23(27(3,25)26)17-6-4-5-15(19)11-17/h4-12H,13H2,1-3H3,(H,21,24)/b20-12-
InChIKeyOKTDJFRAQRAJMK-NDENLUEZSA-N
XLogP2.43
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.36
LogP ≤ 52.43
H-Bond Donors ≤ 51
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-(3-bromo-N-methylsulfonylanilino)-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide
CID 28589140
4-[(E)-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]benzoic acid
CID 43879731
2-(3-bromo-N-methylsulfonylanilino)-N-[(E)-(4-ethoxyphenyl)methylideneamino]acetamide
CID 43879695
2-(N-methylsulfonylanilino)-N-[(E)-[4-[(E)-[[2-(N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide
CID 16761126
N-[(Z)-(4-fluorophenyl)methylideneamino]-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 28589040
2-(2-chloro-N-methylsulfonylanilino)-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]acetamide
CID 92684892
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[[4-(dimethylamino)phenyl]methylideneamino]acetamide
CID 4200669
2-(3-fluoro-N-methylsulfonylanilino)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide
CID 126133396
N-[(4-tert-butylphenyl)methylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide
CID 2467181
N-[(Z)-(4-ethoxyphenyl)methylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide
CID 126119788
2-(3-bromo-N-methylsulfonylanilino)-N-(4-bromophenyl)acetamide
CID 30168807
2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide
CID 124542642

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-N-methylsulfonylanilino)-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]acetamide?
The IUPAC name of 2-(3-bromo-N-methylsulfonylanilino)-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]acetamide (CID 28589191) is 2-(3-bromo-N-methylsulfonylanilino)-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(3-bromo-N-methylsulfonylanilino)-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(3-bromo-N-methylsulfonylanilino)-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]acetamide is CN(C)c1ccc(/C=N\NC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)cc1.
What is the InChIKey of 2-(3-bromo-N-methylsulfonylanilino)-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]acetamide?
The InChIKey is OKTDJFRAQRAJMK-NDENLUEZSA-N. The full InChI is InChI=1S/C18H21BrN4O3S/c1-22(2)16-9-7-14(8-10-16)12-20-21-18(24)13-23(27(3,25)26)17-6-4-5-15(19)11-17/h4-12H,13H2,1-3H3,(H,21,24)/b20-12-.
What are the key properties of 2-(3-bromo-N-methylsulfonylanilino)-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]acetamide?
2-(3-bromo-N-methylsulfonylanilino)-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]acetamide has a molecular weight of 453.36 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-N-methylsulfonylanilino)-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]acetamide is sourced from PubChem (CID 28589191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).