5-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-N-ethyl-3-nitrothiophen-2-amine

C12H19N3O4S2 — CID 80731135

IUPAC5-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-N-ethyl-3-nitrothiophen-2-amine
SMILESCCNc1sc(S(=O)(=O)N2CCCC2(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O4S2/c1-4-13-11-9(15(16)17)8-10(20-11)21(18,19)14-7-5-6-12(14,2)3/h8,13H,4-7H2,1-3H3
InChIKeyNPHMUKQTVVFLRT-UHFFFAOYSA-N
MW333.44 g/mol
LogP2.65
Rot. Bonds5

About 5-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-N-ethyl-3-nitrothiophen-2-amine

5-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-N-ethyl-3-nitrothiophen-2-amine (PubChem CID 80731135) has the molecular formula C12H19N3O4S2 and a molecular weight of 333.44 g/mol. Its IUPAC name is 5-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-N-ethyl-3-nitrothiophen-2-amine.

Molecular Properties

Compound Name5-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-N-ethyl-3-nitrothiophen-2-amine
PubChem CID80731135
Molecular FormulaC12H19N3O4S2
Molecular Weight333.44 g/mol
Exact Mass333.08
IUPAC Name5-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-N-ethyl-3-nitrothiophen-2-amine
SMILESCCNc1sc(S(=O)(=O)N2CCCC2(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O4S2/c1-4-13-11-9(15(16)17)8-10(20-11)21(18,19)14-7-5-6-12(14,2)3/h8,13H,4-7H2,1-3H3
InChIKeyNPHMUKQTVVFLRT-UHFFFAOYSA-N
XLogP2.65
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
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'}

Analyze 5-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-N-ethyl-3-nitrothiophen-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-nitro-5-piperidin-1-ylsulfonyl-N-propylthiophen-2-amine
CID 80746136
5-(ethylamino)-N-morpholin-4-yl-4-nitrothiophene-2-sulfonamide
CID 83016233
N-cyclopentyl-5-(ethylamino)-4-nitrothiophene-2-sulfonamide
CID 80746261
N-ethyl-5-(ethylamino)-4-nitro-N-propylthiophene-2-sulfonamide
CID 80746350
5-(ethylamino)-N-(3-methylbutan-2-yl)-4-nitrothiophene-2-sulfonamide
CID 80746591
5-(ethylamino)-N-methyl-4-nitro-N-pentan-3-ylthiophene-2-sulfonamide
CID 80730747
5-(ethylamino)-4-nitro-N-phenylthiophene-2-sulfonamide
CID 80744740
5-(ethylamino)-4-nitro-N-(3,3,3-trifluoropropyl)thiophene-2-sulfonamide
CID 80731137
5-(ethylamino)-N-hexan-3-yl-4-nitrothiophene-2-sulfonamide
CID 80730755
N-butan-2-yl-N-ethyl-5-(ethylamino)-4-nitrothiophene-2-sulfonamide
CID 80730735
N-[2-[[5-(ethylamino)-4-nitrothiophen-2-yl]sulfonylamino]ethyl]acetamide
CID 80730943
N-(2-cyclopropylethyl)-5-(ethylamino)-4-nitrothiophene-2-sulfonamide
CID 80747604

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-N-ethyl-3-nitrothiophen-2-amine?
The IUPAC name of 5-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-N-ethyl-3-nitrothiophen-2-amine (CID 80731135) is 5-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-N-ethyl-3-nitrothiophen-2-amine.
What is the SMILES notation for 5-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-N-ethyl-3-nitrothiophen-2-amine?
The canonical SMILES for 5-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-N-ethyl-3-nitrothiophen-2-amine is CCNc1sc(S(=O)(=O)N2CCCC2(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 5-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-N-ethyl-3-nitrothiophen-2-amine?
The InChIKey is NPHMUKQTVVFLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S2/c1-4-13-11-9(15(16)17)8-10(20-11)21(18,19)14-7-5-6-12(14,2)3/h8,13H,4-7H2,1-3H3.
What are the key properties of 5-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-N-ethyl-3-nitrothiophen-2-amine?
5-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-N-ethyl-3-nitrothiophen-2-amine has a molecular weight of 333.44 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-N-ethyl-3-nitrothiophen-2-amine is sourced from PubChem (CID 80731135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).