5-(4-ethylpiperidin-1-yl)sulfonyl-3-nitrothiophen-2-amine

C11H17N3O4S2 — CID 80747210

IUPAC5-(4-ethylpiperidin-1-yl)sulfonyl-3-nitrothiophen-2-amine
SMILESCCC1CCN(S(=O)(=O)c2cc([N+](=O)[O-])c(N)s2)CC1
InChIInChI=1S/C11H17N3O4S2/c1-2-8-3-5-13(6-4-8)20(17,18)10-7-9(14(15)16)11(12)19-10/h7-8H,2-6,12H2,1H3
InChIKeyKFSBTKNEPAYDLA-UHFFFAOYSA-N
MW319.41 g/mol
LogP2.05
Rot. Bonds4

About 5-(4-ethylpiperidin-1-yl)sulfonyl-3-nitrothiophen-2-amine

5-(4-ethylpiperidin-1-yl)sulfonyl-3-nitrothiophen-2-amine (PubChem CID 80747210) has the molecular formula C11H17N3O4S2 and a molecular weight of 319.41 g/mol. Its IUPAC name is 5-(4-ethylpiperidin-1-yl)sulfonyl-3-nitrothiophen-2-amine.

Molecular Properties

Compound Name5-(4-ethylpiperidin-1-yl)sulfonyl-3-nitrothiophen-2-amine
PubChem CID80747210
Molecular FormulaC11H17N3O4S2
Molecular Weight319.41 g/mol
Exact Mass319.07
IUPAC Name5-(4-ethylpiperidin-1-yl)sulfonyl-3-nitrothiophen-2-amine
SMILESCCC1CCN(S(=O)(=O)c2cc([N+](=O)[O-])c(N)s2)CC1
InChIInChI=1S/C11H17N3O4S2/c1-2-8-3-5-13(6-4-8)20(17,18)10-7-9(14(15)16)11(12)19-10/h7-8H,2-6,12H2,1H3
InChIKeyKFSBTKNEPAYDLA-UHFFFAOYSA-N
XLogP2.05
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 52.05
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

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
1-(5-amino-4-nitrothiophen-2-yl)sulfonyl-N,N-dimethylpyrrolidin-3-amine
CID 80747118
1-(5-amino-4-nitrothiophen-2-yl)sulfonyl-4-methylpiperidin-3-ol
CID 102964425
5-[3-(methoxymethyl)piperidin-1-yl]sulfonyl-3-nitrothiophen-2-amine
CID 106588730
5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-3-nitrothiophen-2-amine
CID 80747585
5-(3-methoxy-4-methylpiperidin-1-yl)sulfonyl-3-nitrothiophen-2-amine
CID 102964500
4-(4-ethylpiperidin-1-yl)sulfonyl-3-nitroaniline
CID 62152076
3-nitro-5-(3,3,4-trimethylpiperazin-1-yl)sulfonylthiophen-2-amine
CID 80731160
1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-3-ethylpiperidin-4-amine
CID 81452738
[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidin-3-yl]methanamine
CID 80742140
1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-N,N-dimethylpiperidin-4-amine
CID 80734863

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethylpiperidin-1-yl)sulfonyl-3-nitrothiophen-2-amine?
The IUPAC name of 5-(4-ethylpiperidin-1-yl)sulfonyl-3-nitrothiophen-2-amine (CID 80747210) is 5-(4-ethylpiperidin-1-yl)sulfonyl-3-nitrothiophen-2-amine.
What is the SMILES notation for 5-(4-ethylpiperidin-1-yl)sulfonyl-3-nitrothiophen-2-amine?
The canonical SMILES for 5-(4-ethylpiperidin-1-yl)sulfonyl-3-nitrothiophen-2-amine is CCC1CCN(S(=O)(=O)c2cc([N+](=O)[O-])c(N)s2)CC1.
What is the InChIKey of 5-(4-ethylpiperidin-1-yl)sulfonyl-3-nitrothiophen-2-amine?
The InChIKey is KFSBTKNEPAYDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4S2/c1-2-8-3-5-13(6-4-8)20(17,18)10-7-9(14(15)16)11(12)19-10/h7-8H,2-6,12H2,1H3.
What are the key properties of 5-(4-ethylpiperidin-1-yl)sulfonyl-3-nitrothiophen-2-amine?
5-(4-ethylpiperidin-1-yl)sulfonyl-3-nitrothiophen-2-amine has a molecular weight of 319.41 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethylpiperidin-1-yl)sulfonyl-3-nitrothiophen-2-amine is sourced from PubChem (CID 80747210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).