2-[N-(benzenesulfonyl)-4-bromo-2-nitroanilino]-N-[[3-(trifluoromethyl)phenyl]methylideneamino]acetamide

C22H16BrF3N4O5S — CID 3109606

IUPAC2-[N-(benzenesulfonyl)-4-bromo-2-nitroanilino]-N-[[3-(trifluoromethyl)phenyl]methylideneamino]acetamide
SMILESO=C(CN(c1ccc(Br)cc1[N+](=O)[O-])S(=O)(=O)c1ccccc1)NN=Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H16BrF3N4O5S/c23-17-9-10-19(20(12-17)30(32)33)29(36(34,35)18-7-2-1-3-8-18)14-21(31)28-27-13-15-5-4-6-16(11-15)22(24,25)26/h1-13H,14H2,(H,28,31)
InChIKeyCMJOWVSLIJXUQR-UHFFFAOYSA-N
MW585.36 g/mol
LogP4.72
Rot. Bonds8

About 2-[N-(benzenesulfonyl)-4-bromo-2-nitroanilino]-N-[[3-(trifluoromethyl)phenyl]methylideneamino]acetamide

2-[N-(benzenesulfonyl)-4-bromo-2-nitroanilino]-N-[[3-(trifluoromethyl)phenyl]methylideneamino]acetamide (PubChem CID 3109606) has the molecular formula C22H16BrF3N4O5S and a molecular weight of 585.36 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-bromo-2-nitroanilino]-N-[[3-(trifluoromethyl)phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-bromo-2-nitroanilino]-N-[[3-(trifluoromethyl)phenyl]methylideneamino]acetamide
PubChem CID3109606
Molecular FormulaC22H16BrF3N4O5S
Molecular Weight585.36 g/mol
Exact Mass584.00
IUPAC Name2-[N-(benzenesulfonyl)-4-bromo-2-nitroanilino]-N-[[3-(trifluoromethyl)phenyl]methylideneamino]acetamide
SMILESO=C(CN(c1ccc(Br)cc1[N+](=O)[O-])S(=O)(=O)c1ccccc1)NN=Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H16BrF3N4O5S/c23-17-9-10-19(20(12-17)30(32)33)29(36(34,35)18-7-2-1-3-8-18)14-21(31)28-27-13-15-5-4-6-16(11-15)22(24,25)26/h1-13H,14H2,(H,28,31)
InChIKeyCMJOWVSLIJXUQR-UHFFFAOYSA-N
XLogP4.72
TPSA121.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.36
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-nitrophenyl)methylideneamino]acetamide
CID 124525683
2-[N-(benzenesulfonyl)-2-methylanilino]-N-[(Z)-(3-bromophenyl)methylideneamino]acetamide
CID 28589218
2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide
CID 124542642
2-[N-(benzenesulfonyl)-2,3-dichloroanilino]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide
CID 28588575
2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[(E)-[4-(diethylamino)-3-nitrophenyl]methylideneamino]acetamide
CID 46501180
2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide
CID 43880016
2-[N-(benzenesulfonyl)-2-methylanilino]-N-[(E)-(4-bromophenyl)methylideneamino]acetamide
CID 43879754
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[(3-bromophenyl)methylideneamino]acetamide
CID 3108689
2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide
CID 94838117
2-[N-(benzenesulfonyl)-2-methylanilino]-N-(benzylideneamino)acetamide
CID 2716777
2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide
CID 126136226
2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide
CID 98059199

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-bromo-2-nitroanilino]-N-[[3-(trifluoromethyl)phenyl]methylideneamino]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-bromo-2-nitroanilino]-N-[[3-(trifluoromethyl)phenyl]methylideneamino]acetamide (CID 3109606) is 2-[N-(benzenesulfonyl)-4-bromo-2-nitroanilino]-N-[[3-(trifluoromethyl)phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-bromo-2-nitroanilino]-N-[[3-(trifluoromethyl)phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-bromo-2-nitroanilino]-N-[[3-(trifluoromethyl)phenyl]methylideneamino]acetamide is O=C(CN(c1ccc(Br)cc1[N+](=O)[O-])S(=O)(=O)c1ccccc1)NN=Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-bromo-2-nitroanilino]-N-[[3-(trifluoromethyl)phenyl]methylideneamino]acetamide?
The InChIKey is CMJOWVSLIJXUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrF3N4O5S/c23-17-9-10-19(20(12-17)30(32)33)29(36(34,35)18-7-2-1-3-8-18)14-21(31)28-27-13-15-5-4-6-16(11-15)22(24,25)26/h1-13H,14H2,(H,28,31).
What are the key properties of 2-[N-(benzenesulfonyl)-4-bromo-2-nitroanilino]-N-[[3-(trifluoromethyl)phenyl]methylideneamino]acetamide?
2-[N-(benzenesulfonyl)-4-bromo-2-nitroanilino]-N-[[3-(trifluoromethyl)phenyl]methylideneamino]acetamide has a molecular weight of 585.36 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-4-bromo-2-nitroanilino]-N-[[3-(trifluoromethyl)phenyl]methylideneamino]acetamide is sourced from PubChem (CID 3109606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).