3-amino-4-nitro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide

C10H12N4O5S — CID 106197698

IUPAC3-amino-4-nitro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide
SMILESNc1cc(S(=O)(=O)NC2CNC(=O)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H12N4O5S/c11-8-4-7(1-2-9(8)14(16)17)20(18,19)13-6-3-10(15)12-5-6/h1-2,4,6,13H,3,5,11H2,(H,12,15)
InChIKeyUXQPRPIWDIHFGF-UHFFFAOYSA-N
MW300.30 g/mol
LogP-0.66
Rot. Bonds4

About 3-amino-4-nitro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide

3-amino-4-nitro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide (PubChem CID 106197698) has the molecular formula C10H12N4O5S and a molecular weight of 300.30 g/mol. Its IUPAC name is 3-amino-4-nitro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-nitro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide
PubChem CID106197698
Molecular FormulaC10H12N4O5S
Molecular Weight300.30 g/mol
Exact Mass300.05
IUPAC Name3-amino-4-nitro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide
SMILESNc1cc(S(=O)(=O)NC2CNC(=O)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H12N4O5S/c11-8-4-7(1-2-9(8)14(16)17)20(18,19)13-6-3-10(15)12-5-6/h1-2,4,6,13H,3,5,11H2,(H,12,15)
InChIKeyUXQPRPIWDIHFGF-UHFFFAOYSA-N
XLogP-0.66
TPSA144.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.30
LogP ≤ 5-0.66
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-methyl-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide
CID 106181069
3-amino-4-chloro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide
CID 106181167
4-bromo-2-nitro-N-[(3S)-5-oxopyrrolidin-3-yl]benzenesulfonamide
CID 97307622
3-amino-N-(1-methylpyrrolidin-3-yl)-4-nitrobenzenesulfonamide
CID 82845629
4-chloro-2-methyl-5-nitro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide
CID 104696881
2-amino-5-bromo-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide
CID 114154854
2-amino-4-fluoro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide
CID 114154874
2-(methylamino)-4-nitro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide
CID 106197683
4-(3-aminoprop-1-ynyl)-3-fluoro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide
CID 106197583
6-amino-2,3-dimethyl-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide
CID 106180960
3-amino-4-nitro-N-propylbenzenesulfonamide
CID 82854999
5-amino-2,3-dimethyl-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide
CID 106181011

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-nitro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide?
The IUPAC name of 3-amino-4-nitro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide (CID 106197698) is 3-amino-4-nitro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide.
What is the SMILES notation for 3-amino-4-nitro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide?
The canonical SMILES for 3-amino-4-nitro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide is Nc1cc(S(=O)(=O)NC2CNC(=O)C2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-amino-4-nitro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide?
The InChIKey is UXQPRPIWDIHFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O5S/c11-8-4-7(1-2-9(8)14(16)17)20(18,19)13-6-3-10(15)12-5-6/h1-2,4,6,13H,3,5,11H2,(H,12,15).
What are the key properties of 3-amino-4-nitro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide?
3-amino-4-nitro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide has a molecular weight of 300.30 g/mol, XLogP of -0.66, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-nitro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide is sourced from PubChem (CID 106197698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).