3-amino-4-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide

C12H12N4O4S — CID 82845301

IUPAC3-amino-4-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide
SMILESNc1cc(S(=O)(=O)NCc2cccnc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H12N4O4S/c13-11-6-10(3-4-12(11)16(17)18)21(19,20)15-8-9-2-1-5-14-7-9/h1-7,15H,8,13H2
InChIKeyBFMSVZRKJUEZCT-UHFFFAOYSA-N
MW308.32 g/mol
LogP1.05
Rot. Bonds5

About 3-amino-4-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide

3-amino-4-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide (PubChem CID 82845301) has the molecular formula C12H12N4O4S and a molecular weight of 308.32 g/mol. Its IUPAC name is 3-amino-4-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide
PubChem CID82845301
Molecular FormulaC12H12N4O4S
Molecular Weight308.32 g/mol
Exact Mass308.06
IUPAC Name3-amino-4-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide
SMILESNc1cc(S(=O)(=O)NCc2cccnc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H12N4O4S/c13-11-6-10(3-4-12(11)16(17)18)21(19,20)15-8-9-2-1-5-14-7-9/h1-7,15H,8,13H2
InChIKeyBFMSVZRKJUEZCT-UHFFFAOYSA-N
XLogP1.05
TPSA128.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-amino-4-hydroxy-N-(2-pyridin-3-ylethyl)benzenesulfonamide
CID 60895708
N-methyl-3-nitro-4-(pyridin-3-ylmethylamino)benzenesulfonamide
CID 9280104
3-amino-4-nitro-N-propylbenzenesulfonamide
CID 82854999
5-chloro-6-hydrazinyl-N-(pyridin-3-ylmethyl)pyridine-3-sulfonamide
CID 64607977
3-fluoro-4-nitro-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 82846618
N-(pyridin-3-ylmethyl)-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 3691784
4-methoxy-3-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 741472
3-amino-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitrobenzenesulfonamide
CID 82847743
4-(2-chloroethyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 28719352
4-(2-bromoethyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 23112086
5-amino-2,4-dimethyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 59436024
3-iodo-4-nitro-N-(pyridin-3-ylmethyl)aniline
CID 47277007

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-amino-4-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide (CID 82845301) is 3-amino-4-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-4-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-amino-4-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide is Nc1cc(S(=O)(=O)NCc2cccnc2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-amino-4-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The InChIKey is BFMSVZRKJUEZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4S/c13-11-6-10(3-4-12(11)16(17)18)21(19,20)15-8-9-2-1-5-14-7-9/h1-7,15H,8,13H2.
What are the key properties of 3-amino-4-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide?
3-amino-4-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide has a molecular weight of 308.32 g/mol, XLogP of 1.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 82845301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).