3-nitro-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide

C20H17N3O5S — CID 110517374

IUPAC3-nitro-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)N/N=C/c2ccccc2OCc2ccccc2)c1
InChIInChI=1S/C20H17N3O5S/c24-23(25)18-10-6-11-19(13-18)29(26,27)22-21-14-17-9-4-5-12-20(17)28-15-16-7-2-1-3-8-16/h1-14,22H,15H2/b21-14+
InChIKeySFXUBHNJKOAFRT-KGENOOAVSA-N
MW411.44 g/mol
LogP3.49
Rot. Bonds8

About 3-nitro-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide

3-nitro-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide (PubChem CID 110517374) has the molecular formula C20H17N3O5S and a molecular weight of 411.44 g/mol. Its IUPAC name is 3-nitro-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name3-nitro-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide
PubChem CID110517374
Molecular FormulaC20H17N3O5S
Molecular Weight411.44 g/mol
Exact Mass411.09
IUPAC Name3-nitro-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)N/N=C/c2ccccc2OCc2ccccc2)c1
InChIInChI=1S/C20H17N3O5S/c24-23(25)18-10-6-11-19(13-18)29(26,27)22-21-14-17-9-4-5-12-20(17)28-15-16-7-2-1-3-8-16/h1-14,22H,15H2/b21-14+
InChIKeySFXUBHNJKOAFRT-KGENOOAVSA-N
XLogP3.49
TPSA110.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 53.49
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-[[2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]benzenesulfonamide
CID 4992291
3-nitro-N-(4-phenylmethoxyphenyl)benzenesulfonamide
CID 2887128
2-(4-nitrophenyl)-N-[(2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 71950825
2-(N-methylsulfonyl-3-nitroanilino)-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126034061
N-[(Z)-[3-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]naphthalene-2-sulfonamide
CID 87843255
4-chloro-N-[[2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]benzenesulfonamide
CID 5233908
N-[(4-hydroxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 3881304
N-[(E)-[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-methylbenzenesulfonamide
CID 91972454
N-[(Z)-(2-hydroxy-5-iodo-3-nitrophenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 136790506
N-[(2-ethoxyphenyl)methylideneamino]benzenesulfonamide
CID 2643075
N-(1,3-diphenylpropan-2-ylideneamino)-3-nitrobenzenesulfonamide
CID 167929946
N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]benzenesulfonamide
CID 5414600

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide?
The IUPAC name of 3-nitro-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide (CID 110517374) is 3-nitro-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide.
What is the SMILES notation for 3-nitro-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide?
The canonical SMILES for 3-nitro-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide is O=[N+]([O-])c1cccc(S(=O)(=O)N/N=C/c2ccccc2OCc2ccccc2)c1.
What is the InChIKey of 3-nitro-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide?
The InChIKey is SFXUBHNJKOAFRT-KGENOOAVSA-N. The full InChI is InChI=1S/C20H17N3O5S/c24-23(25)18-10-6-11-19(13-18)29(26,27)22-21-14-17-9-4-5-12-20(17)28-15-16-7-2-1-3-8-16/h1-14,22H,15H2/b21-14+.
What are the key properties of 3-nitro-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide?
3-nitro-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide has a molecular weight of 411.44 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide is sourced from PubChem (CID 110517374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).