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

C22H20BrN3O3S — CID 94838048

IUPAC2-[N-(benzenesulfonyl)-3-methylanilino]-N-[(Z)-(2-bromophenyl)methylideneamino]acetamide
SMILESCc1cccc(N(CC(=O)N/N=C\c2ccccc2Br)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C22H20BrN3O3S/c1-17-8-7-10-19(14-17)26(30(28,29)20-11-3-2-4-12-20)16-22(27)25-24-15-18-9-5-6-13-21(18)23/h2-15H,16H2,1H3,(H,25,27)/b24-15-
InChIKeyWOAVJASUVPYRHW-IWIPYMOSSA-N
MW486.39 g/mol
LogP4.10
Rot. Bonds7

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

2-[N-(benzenesulfonyl)-3-methylanilino]-N-[(Z)-(2-bromophenyl)methylideneamino]acetamide (PubChem CID 94838048) has the molecular formula C22H20BrN3O3S and a molecular weight of 486.39 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-methylanilino]-N-[(Z)-(2-bromophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-methylanilino]-N-[(Z)-(2-bromophenyl)methylideneamino]acetamide
PubChem CID94838048
Molecular FormulaC22H20BrN3O3S
Molecular Weight486.39 g/mol
Exact Mass485.04
IUPAC Name2-[N-(benzenesulfonyl)-3-methylanilino]-N-[(Z)-(2-bromophenyl)methylideneamino]acetamide
SMILESCc1cccc(N(CC(=O)N/N=C\c2ccccc2Br)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C22H20BrN3O3S/c1-17-8-7-10-19(14-17)26(30(28,29)20-11-3-2-4-12-20)16-22(27)25-24-15-18-9-5-6-13-21(18)23/h2-15H,16H2,1H3,(H,25,27)/b24-15-
InChIKeyWOAVJASUVPYRHW-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)-3-bromoanilino]-N-[(Z)-(2-bromophenyl)methylideneamino]acetamide
CID 98049528
2-[N-(benzenesulfonyl)-3-methylanilino]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98059664
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 135515655
N-[(Z)-(2-bromophenyl)methylideneamino]-2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126118556
2-[N-(benzenesulfonyl)-3-methylanilino]-N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98059659
2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
CID 124525683
2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]acetamide
CID 94838076
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
CID 98059755
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]acetamide
CID 94838500
2-[N-(benzenesulfonyl)-3-methylanilino]-N-tert-butylacetamide
CID 51345177
2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98059409
2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 124535099

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-methylanilino]-N-[(Z)-(2-bromophenyl)methylideneamino]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-methylanilino]-N-[(Z)-(2-bromophenyl)methylideneamino]acetamide (CID 94838048) is 2-[N-(benzenesulfonyl)-3-methylanilino]-N-[(Z)-(2-bromophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-methylanilino]-N-[(Z)-(2-bromophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-methylanilino]-N-[(Z)-(2-bromophenyl)methylideneamino]acetamide is Cc1cccc(N(CC(=O)N/N=C\c2ccccc2Br)S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-methylanilino]-N-[(Z)-(2-bromophenyl)methylideneamino]acetamide?
The InChIKey is WOAVJASUVPYRHW-IWIPYMOSSA-N. The full InChI is InChI=1S/C22H20BrN3O3S/c1-17-8-7-10-19(14-17)26(30(28,29)20-11-3-2-4-12-20)16-22(27)25-24-15-18-9-5-6-13-21(18)23/h2-15H,16H2,1H3,(H,25,27)/b24-15-.
What are the key properties of 2-[N-(benzenesulfonyl)-3-methylanilino]-N-[(Z)-(2-bromophenyl)methylideneamino]acetamide?
2-[N-(benzenesulfonyl)-3-methylanilino]-N-[(Z)-(2-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)-3-methylanilino]-N-[(Z)-(2-bromophenyl)methylideneamino]acetamide is sourced from PubChem (CID 94838048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).