(2S)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-2-methylpiperazine

C9H12ClN3O4S2 — CID 82755670

IUPAC(2S)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-2-methylpiperazine
SMILESC[C@H]1CNCCN1S(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1
InChIInChI=1S/C9H12ClN3O4S2/c1-6-5-11-2-3-12(6)19(16,17)8-4-7(13(14)15)9(10)18-8/h4,6,11H,2-3,5H2,1H3/t6-/m0/s1
InChIKeyZUTALVZQMJAGDC-LURJTMIESA-N
MW325.80 g/mol
LogP1.29
Rot. Bonds3

About (2S)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-2-methylpiperazine

(2S)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-2-methylpiperazine (PubChem CID 82755670) has the molecular formula C9H12ClN3O4S2 and a molecular weight of 325.80 g/mol. Its IUPAC name is (2S)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-2-methylpiperazine.

Molecular Properties

Compound Name(2S)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-2-methylpiperazine
PubChem CID82755670
Molecular FormulaC9H12ClN3O4S2
Molecular Weight325.80 g/mol
Exact Mass325.00
IUPAC Name(2S)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-2-methylpiperazine
SMILESC[C@H]1CNCCN1S(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1
InChIInChI=1S/C9H12ClN3O4S2/c1-6-5-11-2-3-12(6)19(16,17)8-4-7(13(14)15)9(10)18-8/h4,6,11H,2-3,5H2,1H3/t6-/m0/s1
InChIKeyZUTALVZQMJAGDC-LURJTMIESA-N
XLogP1.29
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 51.29
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-methylpyrrolidine
CID 80742308
(2S,6R)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-2,6-dimethylpiperidine
CID 104967304
(2S)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidine-2-carboxylic acid
CID 80742224
1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-3-methylpiperidin-4-amine
CID 80746574
(2R)-2-methyl-1-(4-nitrophenyl)sulfonylpiperazine
CID 82755992
1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-N,N-dimethylpiperidin-4-amine
CID 80734863
1-(3-fluoro-4-methyl-5-nitrophenyl)sulfonyl-2-methylpiperazine
CID 120708067
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
2-methyl-1-(3-nitrophenyl)sulfonylpiperazine
CID 62672435
5-(2-methylpiperazin-1-yl)sulfonylthiophene-3-carboxamide
CID 122565384
1-(4-bromothiophen-2-yl)sulfonyl-2-methylpiperazine
CID 84606448

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-2-methylpiperazine?
The IUPAC name of (2S)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-2-methylpiperazine (CID 82755670) is (2S)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-2-methylpiperazine.
What is the SMILES notation for (2S)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-2-methylpiperazine?
The canonical SMILES for (2S)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-2-methylpiperazine is C[C@H]1CNCCN1S(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1.
What is the InChIKey of (2S)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-2-methylpiperazine?
The InChIKey is ZUTALVZQMJAGDC-LURJTMIESA-N. The full InChI is InChI=1S/C9H12ClN3O4S2/c1-6-5-11-2-3-12(6)19(16,17)8-4-7(13(14)15)9(10)18-8/h4,6,11H,2-3,5H2,1H3/t6-/m0/s1.
What are the key properties of (2S)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-2-methylpiperazine?
(2S)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-2-methylpiperazine has a molecular weight of 325.80 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-2-methylpiperazine is sourced from PubChem (CID 82755670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).