4-amino-3-nitro-N-(1H-pyrazol-4-yl)benzenesulfonamide

C9H9N5O4S — CID 43540317

IUPAC4-amino-3-nitro-N-(1H-pyrazol-4-yl)benzenesulfonamide
SMILESNc1ccc(S(=O)(=O)Nc2cn[nH]c2)cc1[N+](=O)[O-]
InChIInChI=1S/C9H9N5O4S/c10-8-2-1-7(3-9(8)14(15)16)19(17,18)13-6-4-11-12-5-6/h1-5,13H,10H2,(H,11,12)
InChIKeyNKGMQIFIWBZWJA-UHFFFAOYSA-N
MW283.27 g/mol
LogP0.70
Rot. Bonds4

About 4-amino-3-nitro-N-(1H-pyrazol-4-yl)benzenesulfonamide

4-amino-3-nitro-N-(1H-pyrazol-4-yl)benzenesulfonamide (PubChem CID 43540317) has the molecular formula C9H9N5O4S and a molecular weight of 283.27 g/mol. Its IUPAC name is 4-amino-3-nitro-N-(1H-pyrazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-amino-3-nitro-N-(1H-pyrazol-4-yl)benzenesulfonamide
PubChem CID43540317
Molecular FormulaC9H9N5O4S
Molecular Weight283.27 g/mol
Exact Mass283.04
IUPAC Name4-amino-3-nitro-N-(1H-pyrazol-4-yl)benzenesulfonamide
SMILESNc1ccc(S(=O)(=O)Nc2cn[nH]c2)cc1[N+](=O)[O-]
InChIInChI=1S/C9H9N5O4S/c10-8-2-1-7(3-9(8)14(15)16)19(17,18)13-6-4-11-12-5-6/h1-5,13H,10H2,(H,11,12)
InChIKeyNKGMQIFIWBZWJA-UHFFFAOYSA-N
XLogP0.70
TPSA144.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.27
LogP ≤ 50.70
H-Bond Donors ≤ 53
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-fluoro-N-(1H-pyrazol-4-yl)benzenesulfonamide
CID 43539756
4-amino-N-(4-chlorophenyl)-3-nitrobenzenesulfonamide
CID 43348560
4,5-dimethyl-2-nitro-N-(1H-pyrazol-4-yl)benzenesulfonamide
CID 43540522
N-(4-bromo-3-nitrophenyl)-1H-pyrazole-4-sulfonamide
CID 79767477
N-(4-methyl-3-nitrophenyl)-1H-pyrazole-4-sulfonamide
CID 54937260
3,4-dimethoxy-N-(1H-pyrazol-4-yl)benzenesulfonamide
CID 43532732
N-(4-amino-3-nitrophenyl)-4-bromobenzenesulfonamide
CID 27993401
4-methylsulfonyl-N-(1H-pyrazol-4-yl)benzenesulfonamide
CID 43532785
N-(4-amino-3-nitrophenyl)-4-methoxybenzenesulfonamide
CID 27993402
3-cyano-4-fluoro-N-(1H-pyrazol-4-yl)benzenesulfonamide
CID 63288126
N-(4-amino-3-nitrophenyl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide
CID 47516585
4-amino-N-(2-bromophenyl)-3-nitrobenzenesulfonamide
CID 43348562

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-nitro-N-(1H-pyrazol-4-yl)benzenesulfonamide?
The IUPAC name of 4-amino-3-nitro-N-(1H-pyrazol-4-yl)benzenesulfonamide (CID 43540317) is 4-amino-3-nitro-N-(1H-pyrazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-amino-3-nitro-N-(1H-pyrazol-4-yl)benzenesulfonamide?
The canonical SMILES for 4-amino-3-nitro-N-(1H-pyrazol-4-yl)benzenesulfonamide is Nc1ccc(S(=O)(=O)Nc2cn[nH]c2)cc1[N+](=O)[O-].
What is the InChIKey of 4-amino-3-nitro-N-(1H-pyrazol-4-yl)benzenesulfonamide?
The InChIKey is NKGMQIFIWBZWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O4S/c10-8-2-1-7(3-9(8)14(15)16)19(17,18)13-6-4-11-12-5-6/h1-5,13H,10H2,(H,11,12).
What are the key properties of 4-amino-3-nitro-N-(1H-pyrazol-4-yl)benzenesulfonamide?
4-amino-3-nitro-N-(1H-pyrazol-4-yl)benzenesulfonamide has a molecular weight of 283.27 g/mol, XLogP of 0.70, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-nitro-N-(1H-pyrazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 43540317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).