4-[5-(methylamino)-4-nitrothiophen-2-yl]sulfonylpiperazin-2-one

C9H12N4O5S2 — CID 80747006

IUPAC4-[5-(methylamino)-4-nitrothiophen-2-yl]sulfonylpiperazin-2-one
SMILESCNc1sc(S(=O)(=O)N2CCNC(=O)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C9H12N4O5S2/c1-10-9-6(13(15)16)4-8(19-9)20(17,18)12-3-2-11-7(14)5-12/h4,10H,2-3,5H2,1H3,(H,11,14)
InChIKeyOOQITMUBTVDFBF-UHFFFAOYSA-N
MW320.35 g/mol
LogP-0.18
Rot. Bonds4

About 4-[5-(methylamino)-4-nitrothiophen-2-yl]sulfonylpiperazin-2-one

4-[5-(methylamino)-4-nitrothiophen-2-yl]sulfonylpiperazin-2-one (PubChem CID 80747006) has the molecular formula C9H12N4O5S2 and a molecular weight of 320.35 g/mol. Its IUPAC name is 4-[5-(methylamino)-4-nitrothiophen-2-yl]sulfonylpiperazin-2-one.

Molecular Properties

Compound Name4-[5-(methylamino)-4-nitrothiophen-2-yl]sulfonylpiperazin-2-one
PubChem CID80747006
Molecular FormulaC9H12N4O5S2
Molecular Weight320.35 g/mol
Exact Mass320.02
IUPAC Name4-[5-(methylamino)-4-nitrothiophen-2-yl]sulfonylpiperazin-2-one
SMILESCNc1sc(S(=O)(=O)N2CCNC(=O)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C9H12N4O5S2/c1-10-9-6(13(15)16)4-8(19-9)20(17,18)12-3-2-11-7(14)5-12/h4,10H,2-3,5H2,1H3,(H,11,14)
InChIKeyOOQITMUBTVDFBF-UHFFFAOYSA-N
XLogP-0.18
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
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'}

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Related Compounds

1-(5-hydrazinyl-4-nitrothiophen-2-yl)sulfonyl-1,4-diazepan-5-one
CID 80744776
4-(3,4-dimethyl-5-nitrophenyl)sulfonylpiperazin-2-one
CID 60681286
5-(2,6-dimethylpiperidin-1-yl)sulfonyl-N-methyl-3-nitrothiophen-2-amine
CID 80744932
5-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-N-methyl-3-nitrothiophen-2-amine
CID 80731437
N-methyl-5-(3-methylmorpholin-4-yl)sulfonyl-3-nitrothiophen-2-amine
CID 80746916
4-[4-(methylamino)phenyl]sulfonylpiperazin-2-one
CID 43154652
(5-morpholin-4-ylsulfonyl-3-nitrothiophen-2-yl)hydrazine
CID 80742394
4-(2-methyl-4-nitrophenyl)sulfonylpiperazin-2-one
CID 37496718
3-nitro-5-piperidin-1-ylsulfonyl-N-propylthiophen-2-amine
CID 80746136
4-[2,6-dimethyl-4-(methylamino)phenyl]sulfonylpiperazin-2-one
CID 107328595
N-[2-(methanesulfonamido)ethyl]-5-(methylamino)-4-nitrothiophene-2-sulfonamide
CID 80731405
5-(methylamino)-4-nitro-N-pentan-2-ylthiophene-2-sulfonamide
CID 80746992

Frequently Asked Questions

What is the IUPAC name of 4-[5-(methylamino)-4-nitrothiophen-2-yl]sulfonylpiperazin-2-one?
The IUPAC name of 4-[5-(methylamino)-4-nitrothiophen-2-yl]sulfonylpiperazin-2-one (CID 80747006) is 4-[5-(methylamino)-4-nitrothiophen-2-yl]sulfonylpiperazin-2-one.
What is the SMILES notation for 4-[5-(methylamino)-4-nitrothiophen-2-yl]sulfonylpiperazin-2-one?
The canonical SMILES for 4-[5-(methylamino)-4-nitrothiophen-2-yl]sulfonylpiperazin-2-one is CNc1sc(S(=O)(=O)N2CCNC(=O)C2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[5-(methylamino)-4-nitrothiophen-2-yl]sulfonylpiperazin-2-one?
The InChIKey is OOQITMUBTVDFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O5S2/c1-10-9-6(13(15)16)4-8(19-9)20(17,18)12-3-2-11-7(14)5-12/h4,10H,2-3,5H2,1H3,(H,11,14).
What are the key properties of 4-[5-(methylamino)-4-nitrothiophen-2-yl]sulfonylpiperazin-2-one?
4-[5-(methylamino)-4-nitrothiophen-2-yl]sulfonylpiperazin-2-one has a molecular weight of 320.35 g/mol, XLogP of -0.18, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(methylamino)-4-nitrothiophen-2-yl]sulfonylpiperazin-2-one is sourced from PubChem (CID 80747006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).