3-[[6-(methylamino)-3-pyridinyl]amino]-2-nitrobenzenesulfonamide

C12H13N5O4S — CID 133466577

IUPAC3-[[6-(methylamino)-3-pyridinyl]amino]-2-nitrobenzenesulfonamide
SMILESCNc1ccc(Nc2cccc(S(N)(=O)=O)c2[N+](=O)[O-])cn1
InChIInChI=1S/C12H13N5O4S/c1-14-11-6-5-8(7-15-11)16-9-3-2-4-10(22(13,20)21)12(9)17(18)19/h2-7,16H,1H3,(H,14,15)(H2,13,20,21)
InChIKeyVWBHFXPBWQUPCX-UHFFFAOYSA-N
MW323.33 g/mol
LogP1.42
Rot. Bonds5

About 3-[[6-(methylamino)-3-pyridinyl]amino]-2-nitrobenzenesulfonamide

3-[[6-(methylamino)-3-pyridinyl]amino]-2-nitrobenzenesulfonamide (PubChem CID 133466577) has the molecular formula C12H13N5O4S and a molecular weight of 323.33 g/mol. Its IUPAC name is 3-[[6-(methylamino)-3-pyridinyl]amino]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-[[6-(methylamino)-3-pyridinyl]amino]-2-nitrobenzenesulfonamide
PubChem CID133466577
Molecular FormulaC12H13N5O4S
Molecular Weight323.33 g/mol
Exact Mass323.07
IUPAC Name3-[[6-(methylamino)-3-pyridinyl]amino]-2-nitrobenzenesulfonamide
SMILESCNc1ccc(Nc2cccc(S(N)(=O)=O)c2[N+](=O)[O-])cn1
InChIInChI=1S/C12H13N5O4S/c1-14-11-6-5-8(7-15-11)16-9-3-2-4-10(22(13,20)21)12(9)17(18)19/h2-7,16H,1H3,(H,14,15)(H2,13,20,21)
InChIKeyVWBHFXPBWQUPCX-UHFFFAOYSA-N
XLogP1.42
TPSA140.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[[6-(methylamino)-3-pyridinyl]amino]-2-nitrobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-N-methyl-5-N-(4-methyl-2-nitrophenyl)pyridine-2,5-diamine
CID 133389276
2-N-methyl-5-N-(5-nitro-2-pyridinyl)pyridine-2,5-diamine
CID 47235500
2-N-methyl-5-N-(4-methyl-5-nitro-2-pyridinyl)pyridine-2,5-diamine
CID 71983733
N-methyl-3-methylsulfonyl-2-nitroaniline
CID 71377132
3-(2,2-diphenylethylamino)-2-nitrobenzenesulfonamide
CID 133442145
3-[(1-methylcyclobutyl)methylamino]-2-nitrobenzenesulfonamide
CID 86790973
2-methyl-N-[6-(methylamino)-3-pyridinyl]propane-2-sulfonamide
CID 115274638
3-N-(4-bromo-3-fluorophenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 80842400
2-nitro-3-[[(1S,2S,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]amino]benzenesulfonamide
CID 129435736
2-nitro-3-(3-phenylprop-2-enylamino)benzenesulfonamide
CID 91941586
3-N-(4-methoxyphenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 80768624
N-(4-ethoxy-3-fluorophenyl)-3-methylsulfonyl-2-nitroaniline
CID 133393633

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(methylamino)-3-pyridinyl]amino]-2-nitrobenzenesulfonamide?
The IUPAC name of 3-[[6-(methylamino)-3-pyridinyl]amino]-2-nitrobenzenesulfonamide (CID 133466577) is 3-[[6-(methylamino)-3-pyridinyl]amino]-2-nitrobenzenesulfonamide.
What is the SMILES notation for 3-[[6-(methylamino)-3-pyridinyl]amino]-2-nitrobenzenesulfonamide?
The canonical SMILES for 3-[[6-(methylamino)-3-pyridinyl]amino]-2-nitrobenzenesulfonamide is CNc1ccc(Nc2cccc(S(N)(=O)=O)c2[N+](=O)[O-])cn1.
What is the InChIKey of 3-[[6-(methylamino)-3-pyridinyl]amino]-2-nitrobenzenesulfonamide?
The InChIKey is VWBHFXPBWQUPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O4S/c1-14-11-6-5-8(7-15-11)16-9-3-2-4-10(22(13,20)21)12(9)17(18)19/h2-7,16H,1H3,(H,14,15)(H2,13,20,21).
What are the key properties of 3-[[6-(methylamino)-3-pyridinyl]amino]-2-nitrobenzenesulfonamide?
3-[[6-(methylamino)-3-pyridinyl]amino]-2-nitrobenzenesulfonamide has a molecular weight of 323.33 g/mol, XLogP of 1.42, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(methylamino)-3-pyridinyl]amino]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 133466577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).