5-[3-(methoxymethyl)piperidin-1-yl]sulfonyl-3-nitrothiophen-2-amine

C11H17N3O5S2 — CID 106588730

IUPAC5-[3-(methoxymethyl)piperidin-1-yl]sulfonyl-3-nitrothiophen-2-amine
SMILESCOCC1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])c(N)s2)C1
InChIInChI=1S/C11H17N3O5S2/c1-19-7-8-3-2-4-13(6-8)21(17,18)10-5-9(14(15)16)11(12)20-10/h5,8H,2-4,6-7,12H2,1H3
InChIKeyXOFHXDHYNQGFJK-UHFFFAOYSA-N
MW335.41 g/mol
LogP1.29
Rot. Bonds5

About 5-[3-(methoxymethyl)piperidin-1-yl]sulfonyl-3-nitrothiophen-2-amine

5-[3-(methoxymethyl)piperidin-1-yl]sulfonyl-3-nitrothiophen-2-amine (PubChem CID 106588730) has the molecular formula C11H17N3O5S2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 5-[3-(methoxymethyl)piperidin-1-yl]sulfonyl-3-nitrothiophen-2-amine.

Molecular Properties

Compound Name5-[3-(methoxymethyl)piperidin-1-yl]sulfonyl-3-nitrothiophen-2-amine
PubChem CID106588730
Molecular FormulaC11H17N3O5S2
Molecular Weight335.41 g/mol
Exact Mass335.06
IUPAC Name5-[3-(methoxymethyl)piperidin-1-yl]sulfonyl-3-nitrothiophen-2-amine
SMILESCOCC1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])c(N)s2)C1
InChIInChI=1S/C11H17N3O5S2/c1-19-7-8-3-2-4-13(6-8)21(17,18)10-5-9(14(15)16)11(12)20-10/h5,8H,2-4,6-7,12H2,1H3
InChIKeyXOFHXDHYNQGFJK-UHFFFAOYSA-N
XLogP1.29
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 51.29
H-Bond Donors ≤ 51
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-[4-(methoxymethyl)piperidin-1-yl]sulfonyl-3-nitrothiophen-2-amine
CID 80730719
[1-(5-amino-4-nitrothiophen-2-yl)sulfonylpyrrolidin-3-yl]methanol
CID 112628557
5-(4-ethylpiperidin-1-yl)sulfonyl-3-nitrothiophen-2-amine
CID 80747210
5-(3-methoxy-4-methylpiperidin-1-yl)sulfonyl-3-nitrothiophen-2-amine
CID 102964500
1-(5-amino-4-nitrothiophen-2-yl)sulfonyl-N,N-dimethylpyrrolidin-3-amine
CID 80747118
[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpiperidin-3-yl]methanamine
CID 80742538
1-(5-amino-4-nitrothiophen-2-yl)sulfonyl-4-methylpiperidin-3-ol
CID 102964425
4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-2-nitroaniline
CID 64599394
3-(methoxymethyl)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperidine
CID 133441527
5-amino-N-[(1-methylpiperidin-3-yl)methyl]-4-nitrothiophene-2-sulfonamide
CID 80731331
3-nitro-5-(3,3,4-trimethylpiperazin-1-yl)sulfonylthiophen-2-amine
CID 80731160
1-(5-ethylthiophen-2-yl)sulfonyl-3-(methoxymethyl)piperidine
CID 121092333

Frequently Asked Questions

What is the IUPAC name of 5-[3-(methoxymethyl)piperidin-1-yl]sulfonyl-3-nitrothiophen-2-amine?
The IUPAC name of 5-[3-(methoxymethyl)piperidin-1-yl]sulfonyl-3-nitrothiophen-2-amine (CID 106588730) is 5-[3-(methoxymethyl)piperidin-1-yl]sulfonyl-3-nitrothiophen-2-amine.
What is the SMILES notation for 5-[3-(methoxymethyl)piperidin-1-yl]sulfonyl-3-nitrothiophen-2-amine?
The canonical SMILES for 5-[3-(methoxymethyl)piperidin-1-yl]sulfonyl-3-nitrothiophen-2-amine is COCC1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])c(N)s2)C1.
What is the InChIKey of 5-[3-(methoxymethyl)piperidin-1-yl]sulfonyl-3-nitrothiophen-2-amine?
The InChIKey is XOFHXDHYNQGFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O5S2/c1-19-7-8-3-2-4-13(6-8)21(17,18)10-5-9(14(15)16)11(12)20-10/h5,8H,2-4,6-7,12H2,1H3.
What are the key properties of 5-[3-(methoxymethyl)piperidin-1-yl]sulfonyl-3-nitrothiophen-2-amine?
5-[3-(methoxymethyl)piperidin-1-yl]sulfonyl-3-nitrothiophen-2-amine has a molecular weight of 335.41 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(methoxymethyl)piperidin-1-yl]sulfonyl-3-nitrothiophen-2-amine is sourced from PubChem (CID 106588730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).