5-amino-N-[(1-methylpiperidin-3-yl)methyl]-4-nitrothiophene-2-sulfonamide

C11H18N4O4S2 — CID 80731331

IUPAC5-amino-N-[(1-methylpiperidin-3-yl)methyl]-4-nitrothiophene-2-sulfonamide
SMILESCN1CCCC(CNS(=O)(=O)c2cc([N+](=O)[O-])c(N)s2)C1
InChIInChI=1S/C11H18N4O4S2/c1-14-4-2-3-8(7-14)6-13-21(18,19)10-5-9(15(16)17)11(12)20-10/h5,8,13H,2-4,6-7,12H2,1H3
InChIKeyISTNZSTXXLNDLO-UHFFFAOYSA-N
MW334.42 g/mol
LogP0.86
Rot. Bonds5

About 5-amino-N-[(1-methylpiperidin-3-yl)methyl]-4-nitrothiophene-2-sulfonamide

5-amino-N-[(1-methylpiperidin-3-yl)methyl]-4-nitrothiophene-2-sulfonamide (PubChem CID 80731331) has the molecular formula C11H18N4O4S2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 5-amino-N-[(1-methylpiperidin-3-yl)methyl]-4-nitrothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-amino-N-[(1-methylpiperidin-3-yl)methyl]-4-nitrothiophene-2-sulfonamide
PubChem CID80731331
Molecular FormulaC11H18N4O4S2
Molecular Weight334.42 g/mol
Exact Mass334.08
IUPAC Name5-amino-N-[(1-methylpiperidin-3-yl)methyl]-4-nitrothiophene-2-sulfonamide
SMILESCN1CCCC(CNS(=O)(=O)c2cc([N+](=O)[O-])c(N)s2)C1
InChIInChI=1S/C11H18N4O4S2/c1-14-4-2-3-8(7-14)6-13-21(18,19)10-5-9(15(16)17)11(12)20-10/h5,8,13H,2-4,6-7,12H2,1H3
InChIKeyISTNZSTXXLNDLO-UHFFFAOYSA-N
XLogP0.86
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 50.86
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

5-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-nitrothiophene-2-sulfonamide
CID 80744951
5-amino-N-(2-cyclopentylethyl)-4-nitrothiophene-2-sulfonamide
CID 80746430
5-amino-N-[(2-methylcyclohexyl)methyl]-4-nitrothiophene-2-sulfonamide
CID 80730152
5-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-4-nitrothiophene-2-sulfonamide
CID 81043065
5-amino-4-nitro-N-(2-piperidin-1-ylethyl)thiophene-2-sulfonamide
CID 80731215
5-amino-N-(2,2-dicyclopropylethyl)-4-nitrothiophene-2-sulfonamide
CID 80727843
5-amino-N-ethyl-4-nitrothiophene-2-sulfonamide
CID 80747001
5-[3-(methoxymethyl)piperidin-1-yl]sulfonyl-3-nitrothiophen-2-amine
CID 106588730
5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-nitrothiophene-2-sulfonamide
CID 80745239
N-[(1-methylpiperidin-3-yl)methyl]thiophene-2-sulfonamide
CID 142818973
5-amino-N-(1-cyclopropylpropan-2-yl)-4-nitrothiophene-2-sulfonamide
CID 80747514
5-(4-ethylpiperidin-1-yl)sulfonyl-3-nitrothiophen-2-amine
CID 80747210

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[(1-methylpiperidin-3-yl)methyl]-4-nitrothiophene-2-sulfonamide?
The IUPAC name of 5-amino-N-[(1-methylpiperidin-3-yl)methyl]-4-nitrothiophene-2-sulfonamide (CID 80731331) is 5-amino-N-[(1-methylpiperidin-3-yl)methyl]-4-nitrothiophene-2-sulfonamide.
What is the SMILES notation for 5-amino-N-[(1-methylpiperidin-3-yl)methyl]-4-nitrothiophene-2-sulfonamide?
The canonical SMILES for 5-amino-N-[(1-methylpiperidin-3-yl)methyl]-4-nitrothiophene-2-sulfonamide is CN1CCCC(CNS(=O)(=O)c2cc([N+](=O)[O-])c(N)s2)C1.
What is the InChIKey of 5-amino-N-[(1-methylpiperidin-3-yl)methyl]-4-nitrothiophene-2-sulfonamide?
The InChIKey is ISTNZSTXXLNDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O4S2/c1-14-4-2-3-8(7-14)6-13-21(18,19)10-5-9(15(16)17)11(12)20-10/h5,8,13H,2-4,6-7,12H2,1H3.
What are the key properties of 5-amino-N-[(1-methylpiperidin-3-yl)methyl]-4-nitrothiophene-2-sulfonamide?
5-amino-N-[(1-methylpiperidin-3-yl)methyl]-4-nitrothiophene-2-sulfonamide has a molecular weight of 334.42 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[(1-methylpiperidin-3-yl)methyl]-4-nitrothiophene-2-sulfonamide is sourced from PubChem (CID 80731331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).