4-bromo-N-[(4-nitrophenyl)methylideneamino]benzenesulfonamide

C13H10BrN3O4S — CID 1027931

IUPAC4-bromo-N-[(4-nitrophenyl)methylideneamino]benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(C=NNS(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C13H10BrN3O4S/c14-11-3-7-13(8-4-11)22(20,21)16-15-9-10-1-5-12(6-2-10)17(18)19/h1-9,16H
InChIKeyDQVKVFDLLPCWIG-UHFFFAOYSA-N
MW384.21 g/mol
LogP2.67
Rot. Bonds5

About 4-bromo-N-[(4-nitrophenyl)methylideneamino]benzenesulfonamide

4-bromo-N-[(4-nitrophenyl)methylideneamino]benzenesulfonamide (PubChem CID 1027931) has the molecular formula C13H10BrN3O4S and a molecular weight of 384.21 g/mol. Its IUPAC name is 4-bromo-N-[(4-nitrophenyl)methylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[(4-nitrophenyl)methylideneamino]benzenesulfonamide
PubChem CID1027931
Molecular FormulaC13H10BrN3O4S
Molecular Weight384.21 g/mol
Exact Mass382.96
IUPAC Name4-bromo-N-[(4-nitrophenyl)methylideneamino]benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(C=NNS(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C13H10BrN3O4S/c14-11-3-7-13(8-4-11)22(20,21)16-15-9-10-1-5-12(6-2-10)17(18)19/h1-9,16H
InChIKeyDQVKVFDLLPCWIG-UHFFFAOYSA-N
XLogP2.67
TPSA101.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.21
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-nitro-N-(thiophen-3-ylmethylideneamino)benzenesulfonamide
CID 842353
4-bromo-N-[(E)-pyridin-4-ylmethylideneamino]benzenesulfonamide
CID 6907796
4-bromo-N-(pyridin-4-ylmethylideneamino)benzenesulfonamide
CID 2590673
3,4-dimethoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzenesulfonamide
CID 110517562
4-nitro-N-[(E)-pyridin-3-ylmethylideneamino]benzenesulfonamide
CID 46498198
4-bromo-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]benzenesulfonamide
CID 5434258
4-bromo-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]benzenesulfonamide
CID 135752191
N-[(5-methylfuran-2-yl)methylideneamino]-4-nitrobenzenesulfonamide
CID 842355
2,4,6-trimethyl-N-[(E)-(4-nitrophenyl)methylideneamino]benzenesulfonamide
CID 15922018
4-bromo-N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]benzenesulfonamide
CID 6901556
4-methyl-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzenesulfonamide
CID 2279269
N-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-nitrobenzenesulfonamide
CID 17338070

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(4-nitrophenyl)methylideneamino]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[(4-nitrophenyl)methylideneamino]benzenesulfonamide (CID 1027931) is 4-bromo-N-[(4-nitrophenyl)methylideneamino]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[(4-nitrophenyl)methylideneamino]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[(4-nitrophenyl)methylideneamino]benzenesulfonamide is O=[N+]([O-])c1ccc(C=NNS(=O)(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of 4-bromo-N-[(4-nitrophenyl)methylideneamino]benzenesulfonamide?
The InChIKey is DQVKVFDLLPCWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3O4S/c14-11-3-7-13(8-4-11)22(20,21)16-15-9-10-1-5-12(6-2-10)17(18)19/h1-9,16H.
What are the key properties of 4-bromo-N-[(4-nitrophenyl)methylideneamino]benzenesulfonamide?
4-bromo-N-[(4-nitrophenyl)methylideneamino]benzenesulfonamide has a molecular weight of 384.21 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(4-nitrophenyl)methylideneamino]benzenesulfonamide is sourced from PubChem (CID 1027931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).