2,4,5-trichloro-N-[(3-nitrophenyl)methylideneamino]benzenesulfonamide

C13H8Cl3N3O4S — CID 1378511

IUPAC2,4,5-trichloro-N-[(3-nitrophenyl)methylideneamino]benzenesulfonamide
SMILESO=[N+]([O-])c1cccc(C=NNS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)c1
InChIInChI=1S/C13H8Cl3N3O4S/c14-10-5-12(16)13(6-11(10)15)24(22,23)18-17-7-8-2-1-3-9(4-8)19(20)21/h1-7,18H
InChIKeyKICWOPKALKLLAT-UHFFFAOYSA-N
MW408.65 g/mol
LogP3.87
Rot. Bonds5

About 2,4,5-trichloro-N-[(3-nitrophenyl)methylideneamino]benzenesulfonamide

2,4,5-trichloro-N-[(3-nitrophenyl)methylideneamino]benzenesulfonamide (PubChem CID 1378511) has the molecular formula C13H8Cl3N3O4S and a molecular weight of 408.65 g/mol. Its IUPAC name is 2,4,5-trichloro-N-[(3-nitrophenyl)methylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name2,4,5-trichloro-N-[(3-nitrophenyl)methylideneamino]benzenesulfonamide
PubChem CID1378511
Molecular FormulaC13H8Cl3N3O4S
Molecular Weight408.65 g/mol
Exact Mass406.93
IUPAC Name2,4,5-trichloro-N-[(3-nitrophenyl)methylideneamino]benzenesulfonamide
SMILESO=[N+]([O-])c1cccc(C=NNS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)c1
InChIInChI=1S/C13H8Cl3N3O4S/c14-10-5-12(16)13(6-11(10)15)24(22,23)18-17-7-8-2-1-3-9(4-8)19(20)21/h1-7,18H
InChIKeyKICWOPKALKLLAT-UHFFFAOYSA-N
XLogP3.87
TPSA101.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.65
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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

3,4-dichloro-N-[(3-nitrophenyl)methylideneamino]aniline
CID 78596754
N-[(3-nitrophenyl)methylideneamino]-4-phenoxybenzenesulfonamide
CID 3891977
1-(2,6-dichlorophenyl)-N-[(E)-(3-nitrophenyl)methylideneamino]methanamine
CID 19060054
3-chloro-N-[(Z)-(3-nitrophenyl)methylideneamino]aniline
CID 9076615
N-[(E)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 110517343
N-[(E)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 110517346
N-[(4-hydroxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 3881304
N-[(E)-(4-methylphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 110517404
N-(2,6-dichlorophenyl)-1-(3-nitrophenyl)methanimine
CID 927284
1,3-bis[(Z)-(3-nitrophenyl)methylideneamino]thiourea
CID 6280519
N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 136873525
N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]benzenesulfonamide
CID 5414600

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trichloro-N-[(3-nitrophenyl)methylideneamino]benzenesulfonamide?
The IUPAC name of 2,4,5-trichloro-N-[(3-nitrophenyl)methylideneamino]benzenesulfonamide (CID 1378511) is 2,4,5-trichloro-N-[(3-nitrophenyl)methylideneamino]benzenesulfonamide.
What is the SMILES notation for 2,4,5-trichloro-N-[(3-nitrophenyl)methylideneamino]benzenesulfonamide?
The canonical SMILES for 2,4,5-trichloro-N-[(3-nitrophenyl)methylideneamino]benzenesulfonamide is O=[N+]([O-])c1cccc(C=NNS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)c1.
What is the InChIKey of 2,4,5-trichloro-N-[(3-nitrophenyl)methylideneamino]benzenesulfonamide?
The InChIKey is KICWOPKALKLLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl3N3O4S/c14-10-5-12(16)13(6-11(10)15)24(22,23)18-17-7-8-2-1-3-9(4-8)19(20)21/h1-7,18H.
What are the key properties of 2,4,5-trichloro-N-[(3-nitrophenyl)methylideneamino]benzenesulfonamide?
2,4,5-trichloro-N-[(3-nitrophenyl)methylideneamino]benzenesulfonamide has a molecular weight of 408.65 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trichloro-N-[(3-nitrophenyl)methylideneamino]benzenesulfonamide is sourced from PubChem (CID 1378511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).