4-[[(4-nitrophenyl)methylideneamino]methyl]benzenesulfonamide

C14H13N3O4S — CID 1376062

IUPAC4-[[(4-nitrophenyl)methylideneamino]methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C/N=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C14H13N3O4S/c15-22(20,21)14-7-3-12(4-8-14)10-16-9-11-1-5-13(6-2-11)17(18)19/h1-9H,10H2,(H2,15,20,21)/b16-9+
InChIKeyJMVPTEKYYMKVFR-CXUHLZMHSA-N
MW319.34 g/mol
LogP1.86
Rot. Bonds5

About 4-[[(4-nitrophenyl)methylideneamino]methyl]benzenesulfonamide

4-[[(4-nitrophenyl)methylideneamino]methyl]benzenesulfonamide (PubChem CID 1376062) has the molecular formula C14H13N3O4S and a molecular weight of 319.34 g/mol. Its IUPAC name is 4-[[(4-nitrophenyl)methylideneamino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[(4-nitrophenyl)methylideneamino]methyl]benzenesulfonamide
PubChem CID1376062
Molecular FormulaC14H13N3O4S
Molecular Weight319.34 g/mol
Exact Mass319.06
IUPAC Name4-[[(4-nitrophenyl)methylideneamino]methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C/N=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C14H13N3O4S/c15-22(20,21)14-7-3-12(4-8-14)10-16-9-11-1-5-13(6-2-11)17(18)19/h1-9H,10H2,(H2,15,20,21)/b16-9+
InChIKeyJMVPTEKYYMKVFR-CXUHLZMHSA-N
XLogP1.86
TPSA115.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 51.86
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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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-nitrophenyl)methylideneamino]methyl]benzenesulfonamide?
The IUPAC name of 4-[[(4-nitrophenyl)methylideneamino]methyl]benzenesulfonamide (CID 1376062) is 4-[[(4-nitrophenyl)methylideneamino]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[(4-nitrophenyl)methylideneamino]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[(4-nitrophenyl)methylideneamino]methyl]benzenesulfonamide is NS(=O)(=O)c1ccc(C/N=C/c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 4-[[(4-nitrophenyl)methylideneamino]methyl]benzenesulfonamide?
The InChIKey is JMVPTEKYYMKVFR-CXUHLZMHSA-N. The full InChI is InChI=1S/C14H13N3O4S/c15-22(20,21)14-7-3-12(4-8-14)10-16-9-11-1-5-13(6-2-11)17(18)19/h1-9H,10H2,(H2,15,20,21)/b16-9+.
What are the key properties of 4-[[(4-nitrophenyl)methylideneamino]methyl]benzenesulfonamide?
4-[[(4-nitrophenyl)methylideneamino]methyl]benzenesulfonamide has a molecular weight of 319.34 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-nitrophenyl)methylideneamino]methyl]benzenesulfonamide is sourced from PubChem (CID 1376062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).