1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpiperidine-3-carboxylic acid

C10H11ClN2O6S2 — CID 80736027

IUPAC1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpiperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])c(Cl)s2)C1
InChIInChI=1S/C10H11ClN2O6S2/c11-9-7(13(16)17)4-8(20-9)21(18,19)12-3-1-2-6(5-12)10(14)15/h4,6H,1-3,5H2,(H,14,15)
InChIKeyPIJNGAVLEZQIKJ-UHFFFAOYSA-N
MW354.79 g/mol
LogP1.79
Rot. Bonds4

About 1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpiperidine-3-carboxylic acid

1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpiperidine-3-carboxylic acid (PubChem CID 80736027) has the molecular formula C10H11ClN2O6S2 and a molecular weight of 354.79 g/mol. Its IUPAC name is 1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpiperidine-3-carboxylic acid
PubChem CID80736027
Molecular FormulaC10H11ClN2O6S2
Molecular Weight354.79 g/mol
Exact Mass353.97
IUPAC Name1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpiperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])c(Cl)s2)C1
InChIInChI=1S/C10H11ClN2O6S2/c11-9-7(13(16)17)4-8(20-9)21(18,19)12-3-1-2-6(5-12)10(14)15/h4,6H,1-3,5H2,(H,14,15)
InChIKeyPIJNGAVLEZQIKJ-UHFFFAOYSA-N
XLogP1.79
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.79
LogP ≤ 51.79
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

(2S)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidine-2-carboxylic acid
CID 80742224
[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)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-3-methylpiperidin-4-amine
CID 80746574
2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylazetidin-3-yl]acetic acid
CID 80742433
[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidin-3-yl]methanamine
CID 80742140
1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-3-ethylpiperidin-4-amine
CID 81452738
1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-3-carboxylic acid
CID 45475685
4-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-1,4-thiazepane
CID 80742515

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpiperidine-3-carboxylic acid (CID 80736027) is 1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpiperidine-3-carboxylic acid is O=C(O)C1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])c(Cl)s2)C1.
What is the InChIKey of 1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpiperidine-3-carboxylic acid?
The InChIKey is PIJNGAVLEZQIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O6S2/c11-9-7(13(16)17)4-8(20-9)21(18,19)12-3-1-2-6(5-12)10(14)15/h4,6H,1-3,5H2,(H,14,15).
What are the key properties of 1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpiperidine-3-carboxylic acid?
1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpiperidine-3-carboxylic acid has a molecular weight of 354.79 g/mol, XLogP of 1.79, 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)sulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 80736027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).