5-(2,6-dimethylpiperidin-1-yl)sulfonyl-N-methyl-3-nitrothiophen-2-amine

C12H19N3O4S2 — CID 80744932

IUPAC5-(2,6-dimethylpiperidin-1-yl)sulfonyl-N-methyl-3-nitrothiophen-2-amine
SMILESCNc1sc(S(=O)(=O)N2C(C)CCCC2C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O4S2/c1-8-5-4-6-9(2)14(8)21(18,19)11-7-10(15(16)17)12(13-3)20-11/h7-9,13H,4-6H2,1-3H3
InChIKeyPOYDOOVAXRNOAB-UHFFFAOYSA-N
MW333.44 g/mol
LogP2.65
Rot. Bonds4

About 5-(2,6-dimethylpiperidin-1-yl)sulfonyl-N-methyl-3-nitrothiophen-2-amine

5-(2,6-dimethylpiperidin-1-yl)sulfonyl-N-methyl-3-nitrothiophen-2-amine (PubChem CID 80744932) has the molecular formula C12H19N3O4S2 and a molecular weight of 333.44 g/mol. Its IUPAC name is 5-(2,6-dimethylpiperidin-1-yl)sulfonyl-N-methyl-3-nitrothiophen-2-amine.

Molecular Properties

Compound Name5-(2,6-dimethylpiperidin-1-yl)sulfonyl-N-methyl-3-nitrothiophen-2-amine
PubChem CID80744932
Molecular FormulaC12H19N3O4S2
Molecular Weight333.44 g/mol
Exact Mass333.08
IUPAC Name5-(2,6-dimethylpiperidin-1-yl)sulfonyl-N-methyl-3-nitrothiophen-2-amine
SMILESCNc1sc(S(=O)(=O)N2C(C)CCCC2C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O4S2/c1-8-5-4-6-9(2)14(8)21(18,19)11-7-10(15(16)17)12(13-3)20-11/h7-9,13H,4-6H2,1-3H3
InChIKeyPOYDOOVAXRNOAB-UHFFFAOYSA-N
XLogP2.65
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 52.65
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

(2S,6R)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-2,6-dimethylpiperidine
CID 104967304
N-methyl-5-(3-methylmorpholin-4-yl)sulfonyl-3-nitrothiophen-2-amine
CID 80746916
5-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-N-methyl-3-nitrothiophen-2-amine
CID 80731437
4-[5-(methylamino)-4-nitrothiophen-2-yl]sulfonylpiperazin-2-one
CID 80747006
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
5-(methylamino)-N-[(3-methylcyclopentyl)methyl]-4-nitrothiophene-2-sulfonamide
CID 107415149
1-(3-fluoro-4-nitrophenyl)sulfonyl-2,6-dimethylpiperidine
CID 82846610
N-cycloheptyl-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133423964
N-[2-(methanesulfonamido)ethyl]-5-(methylamino)-4-nitrothiophene-2-sulfonamide
CID 80731405
5-(methylamino)-4-nitro-N-pentan-2-ylthiophene-2-sulfonamide
CID 80746992
3-nitro-5-piperidin-1-ylsulfonyl-N-propylthiophen-2-amine
CID 80746136

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dimethylpiperidin-1-yl)sulfonyl-N-methyl-3-nitrothiophen-2-amine?
The IUPAC name of 5-(2,6-dimethylpiperidin-1-yl)sulfonyl-N-methyl-3-nitrothiophen-2-amine (CID 80744932) is 5-(2,6-dimethylpiperidin-1-yl)sulfonyl-N-methyl-3-nitrothiophen-2-amine.
What is the SMILES notation for 5-(2,6-dimethylpiperidin-1-yl)sulfonyl-N-methyl-3-nitrothiophen-2-amine?
The canonical SMILES for 5-(2,6-dimethylpiperidin-1-yl)sulfonyl-N-methyl-3-nitrothiophen-2-amine is CNc1sc(S(=O)(=O)N2C(C)CCCC2C)cc1[N+](=O)[O-].
What is the InChIKey of 5-(2,6-dimethylpiperidin-1-yl)sulfonyl-N-methyl-3-nitrothiophen-2-amine?
The InChIKey is POYDOOVAXRNOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S2/c1-8-5-4-6-9(2)14(8)21(18,19)11-7-10(15(16)17)12(13-3)20-11/h7-9,13H,4-6H2,1-3H3.
What are the key properties of 5-(2,6-dimethylpiperidin-1-yl)sulfonyl-N-methyl-3-nitrothiophen-2-amine?
5-(2,6-dimethylpiperidin-1-yl)sulfonyl-N-methyl-3-nitrothiophen-2-amine has a molecular weight of 333.44 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-dimethylpiperidin-1-yl)sulfonyl-N-methyl-3-nitrothiophen-2-amine is sourced from PubChem (CID 80744932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).