2-[N-(benzenesulfonyl)-2,3-dichloroanilino]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide

C21H16Cl2N4O5S — CID 28588575

IUPAC2-[N-(benzenesulfonyl)-2,3-dichloroanilino]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide
SMILESO=C(CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1)N/N=C\c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H16Cl2N4O5S/c22-18-10-5-11-19(21(18)23)26(33(31,32)17-8-2-1-3-9-17)14-20(28)25-24-13-15-6-4-7-16(12-15)27(29)30/h1-13H,14H2,(H,25,28)/b24-13-
InChIKeyUKRQHJAUDFYDFO-CFRMEGHHSA-N
MW507.36 g/mol
LogP4.25
Rot. Bonds8

About 2-[N-(benzenesulfonyl)-2,3-dichloroanilino]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide

2-[N-(benzenesulfonyl)-2,3-dichloroanilino]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide (PubChem CID 28588575) has the molecular formula C21H16Cl2N4O5S and a molecular weight of 507.36 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-2,3-dichloroanilino]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-2,3-dichloroanilino]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide
PubChem CID28588575
Molecular FormulaC21H16Cl2N4O5S
Molecular Weight507.36 g/mol
Exact Mass506.02
IUPAC Name2-[N-(benzenesulfonyl)-2,3-dichloroanilino]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide
SMILESO=C(CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1)N/N=C\c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H16Cl2N4O5S/c22-18-10-5-11-19(21(18)23)26(33(31,32)17-8-2-1-3-9-17)14-20(28)25-24-13-15-6-4-7-16(12-15)27(29)30/h1-13H,14H2,(H,25,28)/b24-13-
InChIKeyUKRQHJAUDFYDFO-CFRMEGHHSA-N
XLogP4.25
TPSA121.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.36
LogP ≤ 54.25
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-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide
CID 126136226
2-[N-(benzenesulfonyl)-2,3-dichloroanilino]-N-[(Z)-naphthalen-1-ylmethylideneamino]acetamide
CID 28588593
2-[N-(benzenesulfonyl)-2,3-dichloroanilino]-N-[(Z)-furan-2-ylmethylideneamino]acetamide
CID 28588594
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(3-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 3417997
2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-(3-nitrophenyl)acetamide
CID 126412342
2-(2,3-dichloro-N-(4-nitrophenyl)sulfonylanilino)acetic acid
CID 100529092
N-(2,3-dichlorophenyl)-N'-[(3-nitrophenyl)methylideneamino]propanediamide
CID 3282257
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]acetamide
CID 126191320
2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide
CID 126058782
2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide
CID 124542642
2-(dibenzylamino)-N-[(3-nitrophenyl)methylideneamino]acetamide
CID 73385252
2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(3-nitrophenyl)methylideneamino]acetamide
CID 2253877

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-2,3-dichloroanilino]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-2,3-dichloroanilino]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide (CID 28588575) is 2-[N-(benzenesulfonyl)-2,3-dichloroanilino]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-2,3-dichloroanilino]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-2,3-dichloroanilino]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide is O=C(CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1)N/N=C\c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-2,3-dichloroanilino]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide?
The InChIKey is UKRQHJAUDFYDFO-CFRMEGHHSA-N. The full InChI is InChI=1S/C21H16Cl2N4O5S/c22-18-10-5-11-19(21(18)23)26(33(31,32)17-8-2-1-3-9-17)14-20(28)25-24-13-15-6-4-7-16(12-15)27(29)30/h1-13H,14H2,(H,25,28)/b24-13-.
What are the key properties of 2-[N-(benzenesulfonyl)-2,3-dichloroanilino]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide?
2-[N-(benzenesulfonyl)-2,3-dichloroanilino]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide has a molecular weight of 507.36 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-2,3-dichloroanilino]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 28588575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).