2-(methylamino)-4-nitro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide

C11H14N4O5S — CID 106197683

IUPAC2-(methylamino)-4-nitro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide
SMILESCNc1cc([N+](=O)[O-])ccc1S(=O)(=O)NC1CNC(=O)C1
InChIInChI=1S/C11H14N4O5S/c1-12-9-5-8(15(17)18)2-3-10(9)21(19,20)14-7-4-11(16)13-6-7/h2-3,5,7,12,14H,4,6H2,1H3,(H,13,16)
InChIKeyRCUKYWLJDTWVQK-UHFFFAOYSA-N
MW314.32 g/mol
LogP-0.20
Rot. Bonds5

About 2-(methylamino)-4-nitro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide

2-(methylamino)-4-nitro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide (PubChem CID 106197683) has the molecular formula C11H14N4O5S and a molecular weight of 314.32 g/mol. Its IUPAC name is 2-(methylamino)-4-nitro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-(methylamino)-4-nitro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide
PubChem CID106197683
Molecular FormulaC11H14N4O5S
Molecular Weight314.32 g/mol
Exact Mass314.07
IUPAC Name2-(methylamino)-4-nitro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide
SMILESCNc1cc([N+](=O)[O-])ccc1S(=O)(=O)NC1CNC(=O)C1
InChIInChI=1S/C11H14N4O5S/c1-12-9-5-8(15(17)18)2-3-10(9)21(19,20)14-7-4-11(16)13-6-7/h2-3,5,7,12,14H,4,6H2,1H3,(H,13,16)
InChIKeyRCUKYWLJDTWVQK-UHFFFAOYSA-N
XLogP-0.20
TPSA130.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-nitro-N-(6-oxopiperidin-3-yl)benzenesulfonamide
CID 63663528
4-bromo-2-nitro-N-[(3S)-5-oxopyrrolidin-3-yl]benzenesulfonamide
CID 97307622
4-chloro-2-methyl-5-nitro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide
CID 104696881
3-amino-4-nitro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide
CID 106197698
N-cyclobutyl-2-(ethylamino)-4-nitrobenzenesulfonamide
CID 62413872
2-(methylamino)-4-nitrobenzenesulfonamide
CID 62144576
N-(2,2-dimethylcyclopropyl)-2-(methylamino)-5-nitrobenzenesulfonamide
CID 62157307
2-methyl-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide
CID 105056081
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-methyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide
CID 62380980
3-amino-4-methyl-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide
CID 106181069

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-4-nitro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide?
The IUPAC name of 2-(methylamino)-4-nitro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide (CID 106197683) is 2-(methylamino)-4-nitro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide.
What is the SMILES notation for 2-(methylamino)-4-nitro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide?
The canonical SMILES for 2-(methylamino)-4-nitro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide is CNc1cc([N+](=O)[O-])ccc1S(=O)(=O)NC1CNC(=O)C1.
What is the InChIKey of 2-(methylamino)-4-nitro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide?
The InChIKey is RCUKYWLJDTWVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O5S/c1-12-9-5-8(15(17)18)2-3-10(9)21(19,20)14-7-4-11(16)13-6-7/h2-3,5,7,12,14H,4,6H2,1H3,(H,13,16).
What are the key properties of 2-(methylamino)-4-nitro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide?
2-(methylamino)-4-nitro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide has a molecular weight of 314.32 g/mol, XLogP of -0.20, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-4-nitro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide is sourced from PubChem (CID 106197683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).