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

C11H16ClN3O4S2 — CID 81452738

IUPAC1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-3-ethylpiperidin-4-amine
SMILESCCC1CN(S(=O)(=O)c2cc([N+](=O)[O-])c(Cl)s2)CCC1N
InChIInChI=1S/C11H16ClN3O4S2/c1-2-7-6-14(4-3-8(7)13)21(18,19)10-5-9(15(16)17)11(12)20-10/h5,7-8H,2-4,6,13H2,1H3
InChIKeyUGHMAYIOYKXJPX-UHFFFAOYSA-N
MW353.85 g/mol
LogP2.06
Rot. Bonds4

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

1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-3-ethylpiperidin-4-amine (PubChem CID 81452738) has the molecular formula C11H16ClN3O4S2 and a molecular weight of 353.85 g/mol. Its IUPAC name is 1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-3-ethylpiperidin-4-amine.

Molecular Properties

Compound Name1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-3-ethylpiperidin-4-amine
PubChem CID81452738
Molecular FormulaC11H16ClN3O4S2
Molecular Weight353.85 g/mol
Exact Mass353.03
IUPAC Name1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-3-ethylpiperidin-4-amine
SMILESCCC1CN(S(=O)(=O)c2cc([N+](=O)[O-])c(Cl)s2)CCC1N
InChIInChI=1S/C11H16ClN3O4S2/c1-2-7-6-14(4-3-8(7)13)21(18,19)10-5-9(15(16)17)11(12)20-10/h5,7-8H,2-4,6,13H2,1H3
InChIKeyUGHMAYIOYKXJPX-UHFFFAOYSA-N
XLogP2.06
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 52.06
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

1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-3-methylpiperidin-4-amine
CID 80746574
[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidin-3-yl]methanamine
CID 80742140
1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-3-methylpyrrolidine
CID 80742308
2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidin-3-yl]ethanol
CID 114797404
1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-N,N-dimethylpiperidin-4-amine
CID 80734863
[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpiperidin-3-yl]methanamine
CID 80742538
1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidine-3,4-diol
CID 106668722
(3R,4S)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidine-3,4-diol
CID 80742267
1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpiperidine-3-carboxylic acid
CID 80736027
5-(4-ethylpiperidin-1-yl)sulfonyl-3-nitrothiophen-2-amine
CID 80747210
3-ethyl-1-(5-methylthiophen-2-yl)sulfonylpiperidin-4-amine
CID 81458222
2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylazetidin-3-yl]acetic acid
CID 80742433

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-3-ethylpiperidin-4-amine?
The IUPAC name of 1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-3-ethylpiperidin-4-amine (CID 81452738) is 1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-3-ethylpiperidin-4-amine.
What is the SMILES notation for 1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-3-ethylpiperidin-4-amine?
The canonical SMILES for 1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-3-ethylpiperidin-4-amine is CCC1CN(S(=O)(=O)c2cc([N+](=O)[O-])c(Cl)s2)CCC1N.
What is the InChIKey of 1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-3-ethylpiperidin-4-amine?
The InChIKey is UGHMAYIOYKXJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O4S2/c1-2-7-6-14(4-3-8(7)13)21(18,19)10-5-9(15(16)17)11(12)20-10/h5,7-8H,2-4,6,13H2,1H3.
What are the key properties of 1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-3-ethylpiperidin-4-amine?
1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-3-ethylpiperidin-4-amine has a molecular weight of 353.85 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-3-ethylpiperidin-4-amine is sourced from PubChem (CID 81452738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).