N-[(3-aminophenyl)methyl]-3-nitrobenzenesulfonamide

C13H13N3O4S — CID 43593516

IUPACN-[(3-aminophenyl)methyl]-3-nitrobenzenesulfonamide
SMILESNc1cccc(CNS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C13H13N3O4S/c14-11-4-1-3-10(7-11)9-15-21(19,20)13-6-2-5-12(8-13)16(17)18/h1-8,15H,9,14H2
InChIKeyBFKPTKHEINZTQU-UHFFFAOYSA-N
MW307.33 g/mol
LogP1.66
Rot. Bonds5

About N-[(3-aminophenyl)methyl]-3-nitrobenzenesulfonamide

N-[(3-aminophenyl)methyl]-3-nitrobenzenesulfonamide (PubChem CID 43593516) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is N-[(3-aminophenyl)methyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(3-aminophenyl)methyl]-3-nitrobenzenesulfonamide
PubChem CID43593516
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC NameN-[(3-aminophenyl)methyl]-3-nitrobenzenesulfonamide
SMILESNc1cccc(CNS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C13H13N3O4S/c14-11-4-1-3-10(7-11)9-15-21(19,20)13-6-2-5-12(8-13)16(17)18/h1-8,15H,9,14H2
InChIKeyBFKPTKHEINZTQU-UHFFFAOYSA-N
XLogP1.66
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-[(4-fluoro-3-methylphenyl)methyl]-3-nitrobenzenesulfonamide
CID 110779741
N-[(3-fluoro-4-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide
CID 110780059
N-[(3-aminophenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 75415095
N-[(6-methylpyridazin-3-yl)methyl]-3-nitrobenzenesulfonamide
CID 110738037
3-amino-N-[(3-methoxyphenyl)methyl]benzenesulfonamide
CID 61028648
N-[(3-nitrophenyl)methyl]methanesulfonamide
CID 47454245
3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzenesulfonamide
CID 2952489
N-[(3-aminophenyl)methyl]-4-methoxy-3-methylbenzenesulfonamide
CID 43593541
N-[4-[[(3-nitrophenyl)sulfonylamino]methyl]phenyl]furan-2-carboxamide
CID 112808765
3-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
CID 114694142
N-(2-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide
CID 65112756
3-amino-N-(2-bromo-4-nitrophenyl)benzenesulfonamide
CID 107810852

Frequently Asked Questions

What is the IUPAC name of N-[(3-aminophenyl)methyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[(3-aminophenyl)methyl]-3-nitrobenzenesulfonamide (CID 43593516) is N-[(3-aminophenyl)methyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(3-aminophenyl)methyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[(3-aminophenyl)methyl]-3-nitrobenzenesulfonamide is Nc1cccc(CNS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of N-[(3-aminophenyl)methyl]-3-nitrobenzenesulfonamide?
The InChIKey is BFKPTKHEINZTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S/c14-11-4-1-3-10(7-11)9-15-21(19,20)13-6-2-5-12(8-13)16(17)18/h1-8,15H,9,14H2.
What are the key properties of N-[(3-aminophenyl)methyl]-3-nitrobenzenesulfonamide?
N-[(3-aminophenyl)methyl]-3-nitrobenzenesulfonamide has a molecular weight of 307.33 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-aminophenyl)methyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 43593516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).