5-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-N-methyl-3-nitrothiophen-2-amine

C11H15N3O4S2 — CID 80731437

IUPAC5-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-N-methyl-3-nitrothiophen-2-amine
SMILESCNc1sc(S(=O)(=O)N2CC3CCC2C3)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O4S2/c1-12-11-9(14(15)16)5-10(19-11)20(17,18)13-6-7-2-3-8(13)4-7/h5,7-8,12H,2-4,6H2,1H3
InChIKeyYADGQDZQOFOHIB-UHFFFAOYSA-N
MW317.39 g/mol
LogP1.87
Rot. Bonds4

About 5-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-N-methyl-3-nitrothiophen-2-amine

5-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-N-methyl-3-nitrothiophen-2-amine (PubChem CID 80731437) has the molecular formula C11H15N3O4S2 and a molecular weight of 317.39 g/mol. Its IUPAC name is 5-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-N-methyl-3-nitrothiophen-2-amine.

Molecular Properties

Compound Name5-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-N-methyl-3-nitrothiophen-2-amine
PubChem CID80731437
Molecular FormulaC11H15N3O4S2
Molecular Weight317.39 g/mol
Exact Mass317.05
IUPAC Name5-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-N-methyl-3-nitrothiophen-2-amine
SMILESCNc1sc(S(=O)(=O)N2CC3CCC2C3)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O4S2/c1-12-11-9(14(15)16)5-10(19-11)20(17,18)13-6-7-2-3-8(13)4-7/h5,7-8,12H,2-4,6H2,1H3
InChIKeyYADGQDZQOFOHIB-UHFFFAOYSA-N
XLogP1.87
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.87
H-Bond Donors ≤ 51
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

[5-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-3-nitrothiophen-2-yl]hydrazine
CID 80745555
5-(2,6-dimethylpiperidin-1-yl)sulfonyl-N-methyl-3-nitrothiophen-2-amine
CID 80744932
3-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-N-methyl-4-nitroaniline
CID 62158787
N-methyl-5-(3-methylmorpholin-4-yl)sulfonyl-3-nitrothiophen-2-amine
CID 80746916
4-[5-(methylamino)-4-nitrothiophen-2-yl]sulfonylpiperazin-2-one
CID 80747006
5-(methylamino)-N-[(3-methylcyclopentyl)methyl]-4-nitrothiophene-2-sulfonamide
CID 107415149
5-(methylamino)-4-nitro-N-pentan-2-ylthiophene-2-sulfonamide
CID 80746992
N-(cyclopropylmethyl)-N-ethyl-5-(methylamino)-4-nitrothiophene-2-sulfonamide
CID 80746371
5-(methylamino)-4-nitro-N-(thian-2-ylmethyl)thiophene-2-sulfonamide
CID 80728268
N-(1-ethylpyrazol-4-yl)-5-(methylamino)-4-nitrothiophene-2-sulfonamide
CID 80731051
N-[2-(methanesulfonamido)ethyl]-5-(methylamino)-4-nitrothiophene-2-sulfonamide
CID 80731405
5-(methylamino)-4-nitro-N-(3,3,3-trifluoropropyl)thiophene-2-sulfonamide
CID 80747707

Frequently Asked Questions

What is the IUPAC name of 5-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-N-methyl-3-nitrothiophen-2-amine?
The IUPAC name of 5-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-N-methyl-3-nitrothiophen-2-amine (CID 80731437) is 5-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-N-methyl-3-nitrothiophen-2-amine.
What is the SMILES notation for 5-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-N-methyl-3-nitrothiophen-2-amine?
The canonical SMILES for 5-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-N-methyl-3-nitrothiophen-2-amine is CNc1sc(S(=O)(=O)N2CC3CCC2C3)cc1[N+](=O)[O-].
What is the InChIKey of 5-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-N-methyl-3-nitrothiophen-2-amine?
The InChIKey is YADGQDZQOFOHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4S2/c1-12-11-9(14(15)16)5-10(19-11)20(17,18)13-6-7-2-3-8(13)4-7/h5,7-8,12H,2-4,6H2,1H3.
What are the key properties of 5-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-N-methyl-3-nitrothiophen-2-amine?
5-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-N-methyl-3-nitrothiophen-2-amine has a molecular weight of 317.39 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-N-methyl-3-nitrothiophen-2-amine is sourced from PubChem (CID 80731437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).