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

C21H17Br2N3O3S — CID 98049528

IUPAC2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-(2-bromophenyl)methylideneamino]acetamide
SMILESO=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)N/N=C\c1ccccc1Br
InChIInChI=1S/C21H17Br2N3O3S/c22-17-8-6-9-18(13-17)26(30(28,29)19-10-2-1-3-11-19)15-21(27)25-24-14-16-7-4-5-12-20(16)23/h1-14H,15H2,(H,25,27)/b24-14-
InChIKeyPYSLGYRCGDBVCU-OYKKKHCWSA-N
MW551.26 g/mol
LogP4.56
Rot. Bonds7

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

2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-(2-bromophenyl)methylideneamino]acetamide (PubChem CID 98049528) has the molecular formula C21H17Br2N3O3S and a molecular weight of 551.26 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-(2-bromophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-(2-bromophenyl)methylideneamino]acetamide
PubChem CID98049528
Molecular FormulaC21H17Br2N3O3S
Molecular Weight551.26 g/mol
Exact Mass548.94
IUPAC Name2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-(2-bromophenyl)methylideneamino]acetamide
SMILESO=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)N/N=C\c1ccccc1Br
InChIInChI=1S/C21H17Br2N3O3S/c22-17-8-6-9-18(13-17)26(30(28,29)19-10-2-1-3-11-19)15-21(27)25-24-14-16-7-4-5-12-20(16)23/h1-14H,15H2,(H,25,27)/b24-14-
InChIKeyPYSLGYRCGDBVCU-OYKKKHCWSA-N
XLogP4.56
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.26
LogP ≤ 54.56
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-methylanilino]-N-[(Z)-(2-bromophenyl)methylideneamino]acetamide
CID 94838048
2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
CID 124525683
2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide
CID 124542642
2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98059409
2-[N-(benzenesulfonyl)-3-bromoanilino]-N-(cyclododecylideneamino)acetamide
CID 124542684
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[(3-bromophenyl)methylideneamino]acetamide
CID 3108689
2-[N-(benzenesulfonyl)-3-bromoanilino]-N-(4-iodophenyl)acetamide
CID 43891612
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide
CID 126190051
2-[benzenesulfonyl(pyridin-3-yl)amino]-N-[(Z)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 137077806
2-[N-(benzenesulfonyl)-2-methylanilino]-N-[(Z)-(3-bromophenyl)methylideneamino]acetamide
CID 28589218
2-[N-(benzenesulfonyl)-3-bromoanilino]acetate
CID 7308169
2-[N-(benzenesulfonyl)-3-bromoanilino]-N-(4-bromo-2-fluorophenyl)acetamide
CID 126258294

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-(2-bromophenyl)methylideneamino]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-(2-bromophenyl)methylideneamino]acetamide (CID 98049528) is 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-(2-bromophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-(2-bromophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-(2-bromophenyl)methylideneamino]acetamide is O=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)N/N=C\c1ccccc1Br.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-(2-bromophenyl)methylideneamino]acetamide?
The InChIKey is PYSLGYRCGDBVCU-OYKKKHCWSA-N. The full InChI is InChI=1S/C21H17Br2N3O3S/c22-17-8-6-9-18(13-17)26(30(28,29)19-10-2-1-3-11-19)15-21(27)25-24-14-16-7-4-5-12-20(16)23/h1-14H,15H2,(H,25,27)/b24-14-.
What are the key properties of 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-(2-bromophenyl)methylideneamino]acetamide?
2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-(2-bromophenyl)methylideneamino]acetamide has a molecular weight of 551.26 g/mol, XLogP of 4.56, 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-bromoanilino]-N-[(Z)-(2-bromophenyl)methylideneamino]acetamide is sourced from PubChem (CID 98049528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).