[1-[2-(methylamino)-5-nitrophenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide

C12H16N4O5S — CID 168680984

IUPAC[1-[2-(methylamino)-5-nitrophenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
SMILESCNc1ccc([N+](=O)[O-])cc1N1CC(CS(N)(=O)=O)CC1=O
InChIInChI=1S/C12H16N4O5S/c1-14-10-3-2-9(16(18)19)5-11(10)15-6-8(4-12(15)17)7-22(13,20)21/h2-3,5,8,14H,4,6-7H2,1H3,(H2,13,20,21)
InChIKeyJOVPFKKZAIMNQC-UHFFFAOYSA-N
MW328.35 g/mol
LogP0.28
Rot. Bonds5

About [1-[2-(methylamino)-5-nitrophenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide

[1-[2-(methylamino)-5-nitrophenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide (PubChem CID 168680984) has the molecular formula C12H16N4O5S and a molecular weight of 328.35 g/mol. Its IUPAC name is [1-[2-(methylamino)-5-nitrophenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound Name[1-[2-(methylamino)-5-nitrophenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
PubChem CID168680984
Molecular FormulaC12H16N4O5S
Molecular Weight328.35 g/mol
Exact Mass328.08
IUPAC Name[1-[2-(methylamino)-5-nitrophenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
SMILESCNc1ccc([N+](=O)[O-])cc1N1CC(CS(N)(=O)=O)CC1=O
InChIInChI=1S/C12H16N4O5S/c1-14-10-3-2-9(16(18)19)5-11(10)15-6-8(4-12(15)17)7-22(13,20)21/h2-3,5,8,14H,4,6-7H2,1H3,(H2,13,20,21)
InChIKeyJOVPFKKZAIMNQC-UHFFFAOYSA-N
XLogP0.28
TPSA135.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 50.28
H-Bond Donors ≤ 52
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

[1-[5-fluoro-2-(methylamino)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168680983
[1-[2-(hydroxymethyl)-5-nitrophenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682911
[1-[5-cyano-2-(methylamino)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168680980
[1-(2-hydroxy-5-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676957
N-[4-methoxy-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]phenyl]acetamide
CID 168680711
[1-(2-cyano-4-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168674167
4-(aminomethyl)-1-(2-hydroxy-4-nitrophenyl)pyrrolidin-2-one
CID 168660857
3-amino-4-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzenesulfonic acid
CID 168682719
[1-(2-cyano-5-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681429
[1-(5-chloro-4-iodo-2-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682347
[1-(5-chloro-2-hydroxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682419
[1-(4-amino-2-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681397

Frequently Asked Questions

What is the IUPAC name of [1-[2-(methylamino)-5-nitrophenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of [1-[2-(methylamino)-5-nitrophenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide (CID 168680984) is [1-[2-(methylamino)-5-nitrophenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for [1-[2-(methylamino)-5-nitrophenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for [1-[2-(methylamino)-5-nitrophenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide is CNc1ccc([N+](=O)[O-])cc1N1CC(CS(N)(=O)=O)CC1=O.
What is the InChIKey of [1-[2-(methylamino)-5-nitrophenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide?
The InChIKey is JOVPFKKZAIMNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O5S/c1-14-10-3-2-9(16(18)19)5-11(10)15-6-8(4-12(15)17)7-22(13,20)21/h2-3,5,8,14H,4,6-7H2,1H3,(H2,13,20,21).
What are the key properties of [1-[2-(methylamino)-5-nitrophenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide?
[1-[2-(methylamino)-5-nitrophenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide has a molecular weight of 328.35 g/mol, XLogP of 0.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(methylamino)-5-nitrophenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 168680984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).