N-[(3-nitrophenyl)methylideneamino]-4-phenoxybenzenesulfonamide

C19H15N3O5S — CID 3891977

IUPACN-[(3-nitrophenyl)methylideneamino]-4-phenoxybenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(C=NNS(=O)(=O)c2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C19H15N3O5S/c23-22(24)16-6-4-5-15(13-16)14-20-21-28(25,26)19-11-9-18(10-12-19)27-17-7-2-1-3-8-17/h1-14,21H
InChIKeyCETWDGWNHCUVIT-UHFFFAOYSA-N
MW397.41 g/mol
LogP3.70
Rot. Bonds7

About N-[(3-nitrophenyl)methylideneamino]-4-phenoxybenzenesulfonamide

N-[(3-nitrophenyl)methylideneamino]-4-phenoxybenzenesulfonamide (PubChem CID 3891977) has the molecular formula C19H15N3O5S and a molecular weight of 397.41 g/mol. Its IUPAC name is N-[(3-nitrophenyl)methylideneamino]-4-phenoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[(3-nitrophenyl)methylideneamino]-4-phenoxybenzenesulfonamide
PubChem CID3891977
Molecular FormulaC19H15N3O5S
Molecular Weight397.41 g/mol
Exact Mass397.07
IUPAC NameN-[(3-nitrophenyl)methylideneamino]-4-phenoxybenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(C=NNS(=O)(=O)c2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C19H15N3O5S/c23-22(24)16-6-4-5-15(13-16)14-20-21-28(25,26)19-11-9-18(10-12-19)27-17-7-2-1-3-8-17/h1-14,21H
InChIKeyCETWDGWNHCUVIT-UHFFFAOYSA-N
XLogP3.70
TPSA110.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 53.70
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

N-[(E)-(4-methoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 110517273
N-[(Z)-[3-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]naphthalene-2-sulfonamide
CID 87843255
2,4,5-trichloro-N-[(3-nitrophenyl)methylideneamino]benzenesulfonamide
CID 1378511
N-[(4-hydroxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 3881304
N-[(E)-(4-methylphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 110517404
N-[(3-hydroxyphenyl)methylideneamino]benzenesulfonamide
CID 2692691
N-[(3-nitrophenyl)methylidene]benzenesulfonamide
CID 85437032
N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]benzenesulfonamide
CID 5414600
4-nitro-N-[(E)-pyridin-3-ylmethylideneamino]benzenesulfonamide
CID 46498198
N-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzenesulfonamide
CID 3807440
3,5-dinitro-N-[(3-phenoxyphenyl)methylideneamino]benzamide
CID 171135969
4-methoxy-N-[(E)-(3-nitrophenyl)methylideneamino]aniline
CID 110509079

Frequently Asked Questions

What is the IUPAC name of N-[(3-nitrophenyl)methylideneamino]-4-phenoxybenzenesulfonamide?
The IUPAC name of N-[(3-nitrophenyl)methylideneamino]-4-phenoxybenzenesulfonamide (CID 3891977) is N-[(3-nitrophenyl)methylideneamino]-4-phenoxybenzenesulfonamide.
What is the SMILES notation for N-[(3-nitrophenyl)methylideneamino]-4-phenoxybenzenesulfonamide?
The canonical SMILES for N-[(3-nitrophenyl)methylideneamino]-4-phenoxybenzenesulfonamide is O=[N+]([O-])c1cccc(C=NNS(=O)(=O)c2ccc(Oc3ccccc3)cc2)c1.
What is the InChIKey of N-[(3-nitrophenyl)methylideneamino]-4-phenoxybenzenesulfonamide?
The InChIKey is CETWDGWNHCUVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O5S/c23-22(24)16-6-4-5-15(13-16)14-20-21-28(25,26)19-11-9-18(10-12-19)27-17-7-2-1-3-8-17/h1-14,21H.
What are the key properties of N-[(3-nitrophenyl)methylideneamino]-4-phenoxybenzenesulfonamide?
N-[(3-nitrophenyl)methylideneamino]-4-phenoxybenzenesulfonamide has a molecular weight of 397.41 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-nitrophenyl)methylideneamino]-4-phenoxybenzenesulfonamide is sourced from PubChem (CID 3891977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).