5-amino-N-(2,2-dicyclopropylethyl)-4-nitrothiophene-2-sulfonamide

C12H17N3O4S2 — CID 80727843

IUPAC5-amino-N-(2,2-dicyclopropylethyl)-4-nitrothiophene-2-sulfonamide
SMILESNc1sc(S(=O)(=O)NCC(C2CC2)C2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4S2/c13-12-10(15(16)17)5-11(20-12)21(18,19)14-6-9(7-1-2-7)8-3-4-8/h5,7-9,14H,1-4,6,13H2
InChIKeyGBWXKHNIACFWJD-UHFFFAOYSA-N
MW331.42 g/mol
LogP1.95
Rot. Bonds7

About 5-amino-N-(2,2-dicyclopropylethyl)-4-nitrothiophene-2-sulfonamide

5-amino-N-(2,2-dicyclopropylethyl)-4-nitrothiophene-2-sulfonamide (PubChem CID 80727843) has the molecular formula C12H17N3O4S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 5-amino-N-(2,2-dicyclopropylethyl)-4-nitrothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-amino-N-(2,2-dicyclopropylethyl)-4-nitrothiophene-2-sulfonamide
PubChem CID80727843
Molecular FormulaC12H17N3O4S2
Molecular Weight331.42 g/mol
Exact Mass331.07
IUPAC Name5-amino-N-(2,2-dicyclopropylethyl)-4-nitrothiophene-2-sulfonamide
SMILESNc1sc(S(=O)(=O)NCC(C2CC2)C2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4S2/c13-12-10(15(16)17)5-11(20-12)21(18,19)14-6-9(7-1-2-7)8-3-4-8/h5,7-9,14H,1-4,6,13H2
InChIKeyGBWXKHNIACFWJD-UHFFFAOYSA-N
XLogP1.95
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.95
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

5-amino-N-(2-methoxypropyl)-4-nitrothiophene-2-sulfonamide
CID 102700474
5-amino-N-ethyl-4-nitrothiophene-2-sulfonamide
CID 80747001
5-amino-N-(2-cyclopentylethyl)-4-nitrothiophene-2-sulfonamide
CID 80746430
5-amino-N-(1-cyclopropylpropan-2-yl)-4-nitrothiophene-2-sulfonamide
CID 80747514
5-amino-N-[(2-methylcyclohexyl)methyl]-4-nitrothiophene-2-sulfonamide
CID 80730152
5-amino-N-[(1-methylpiperidin-3-yl)methyl]-4-nitrothiophene-2-sulfonamide
CID 80731331
5-amino-4-nitro-N-(2-piperidin-1-ylethyl)thiophene-2-sulfonamide
CID 80731215
5-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-4-nitrothiophene-2-sulfonamide
CID 81043065
5-amino-N-[2-(dimethylamino)ethyl]-4-nitrothiophene-2-sulfonamide
CID 80746787
2-[(5-amino-4-nitrothiophen-2-yl)sulfonylamino]ethylurea
CID 83114819
5-amino-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-nitrothiophene-2-sulfonamide
CID 80747419
5-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-nitrothiophene-2-sulfonamide
CID 80744951

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(2,2-dicyclopropylethyl)-4-nitrothiophene-2-sulfonamide?
The IUPAC name of 5-amino-N-(2,2-dicyclopropylethyl)-4-nitrothiophene-2-sulfonamide (CID 80727843) is 5-amino-N-(2,2-dicyclopropylethyl)-4-nitrothiophene-2-sulfonamide.
What is the SMILES notation for 5-amino-N-(2,2-dicyclopropylethyl)-4-nitrothiophene-2-sulfonamide?
The canonical SMILES for 5-amino-N-(2,2-dicyclopropylethyl)-4-nitrothiophene-2-sulfonamide is Nc1sc(S(=O)(=O)NCC(C2CC2)C2CC2)cc1[N+](=O)[O-].
What is the InChIKey of 5-amino-N-(2,2-dicyclopropylethyl)-4-nitrothiophene-2-sulfonamide?
The InChIKey is GBWXKHNIACFWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S2/c13-12-10(15(16)17)5-11(20-12)21(18,19)14-6-9(7-1-2-7)8-3-4-8/h5,7-9,14H,1-4,6,13H2.
What are the key properties of 5-amino-N-(2,2-dicyclopropylethyl)-4-nitrothiophene-2-sulfonamide?
5-amino-N-(2,2-dicyclopropylethyl)-4-nitrothiophene-2-sulfonamide has a molecular weight of 331.42 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(2,2-dicyclopropylethyl)-4-nitrothiophene-2-sulfonamide is sourced from PubChem (CID 80727843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).