2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide

C21H20BrN3O3S2 — CID 126190051

IUPAC2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2sccc2C)c2cccc(Br)c2)cc1
InChIInChI=1S/C21H20BrN3O3S2/c1-15-6-8-19(9-7-15)30(27,28)25(18-5-3-4-17(22)12-18)14-21(26)24-23-13-20-16(2)10-11-29-20/h3-13H,14H2,1-2H3,(H,24,26)/b23-13-
InChIKeyGGHPNSHYEMMIAU-QRVIBDJDSA-N
MW506.45 g/mol
LogP4.47
Rot. Bonds7

About 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide

2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide (PubChem CID 126190051) has the molecular formula C21H20BrN3O3S2 and a molecular weight of 506.45 g/mol. Its IUPAC name is 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide
PubChem CID126190051
Molecular FormulaC21H20BrN3O3S2
Molecular Weight506.45 g/mol
Exact Mass505.01
IUPAC Name2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2sccc2C)c2cccc(Br)c2)cc1
InChIInChI=1S/C21H20BrN3O3S2/c1-15-6-8-19(9-7-15)30(27,28)25(18-5-3-4-17(22)12-18)14-21(26)24-23-13-20-16(2)10-11-29-20/h3-13H,14H2,1-2H3,(H,24,26)/b23-13-
InChIKeyGGHPNSHYEMMIAU-QRVIBDJDSA-N
XLogP4.47
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.45
LogP ≤ 54.47
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-[N-(benzenesulfonyl)anilino]-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide
CID 94838040
2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide
CID 92661504
2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide
CID 126141676
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide
CID 94838129
2-(3-bromo-N-methylsulfonylanilino)-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide
CID 28589140
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(4-bromophenyl)acetamide
CID 43891649
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(3,4-dimethylphenyl)acetamide
CID 30171324
2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-(2-bromophenyl)methylideneamino]acetamide
CID 98049528
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-butylacetamide
CID 126116858
2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide
CID 124542642
2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide
CID 94838117
2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
CID 124525683

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide?
The IUPAC name of 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide (CID 126190051) is 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide?
The canonical SMILES for 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2sccc2C)c2cccc(Br)c2)cc1.
What is the InChIKey of 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide?
The InChIKey is GGHPNSHYEMMIAU-QRVIBDJDSA-N. The full InChI is InChI=1S/C21H20BrN3O3S2/c1-15-6-8-19(9-7-15)30(27,28)25(18-5-3-4-17(22)12-18)14-21(26)24-23-13-20-16(2)10-11-29-20/h3-13H,14H2,1-2H3,(H,24,26)/b23-13-.
What are the key properties of 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide?
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide has a molecular weight of 506.45 g/mol, XLogP of 4.47, 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-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide is sourced from PubChem (CID 126190051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).