(3R)-1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-3-methylpiperazine

C13H19N3O4S — CID 104975169

IUPAC(3R)-1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-3-methylpiperazine
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CCN[C@H](C)C2)c1C
InChIInChI=1S/C13H19N3O4S/c1-9-6-12(16(17)18)7-13(11(9)3)21(19,20)15-5-4-14-10(2)8-15/h6-7,10,14H,4-5,8H2,1-3H3/t10-/m1/s1
InChIKeyIYHBKNQXUSAUFN-SNVBAGLBSA-N
MW313.38 g/mol
LogP1.19
Rot. Bonds3

About (3R)-1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-3-methylpiperazine

(3R)-1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-3-methylpiperazine (PubChem CID 104975169) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is (3R)-1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-3-methylpiperazine.

Molecular Properties

Compound Name(3R)-1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-3-methylpiperazine
PubChem CID104975169
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name(3R)-1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-3-methylpiperazine
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CCN[C@H](C)C2)c1C
InChIInChI=1S/C13H19N3O4S/c1-9-6-12(16(17)18)7-13(11(9)3)21(19,20)15-5-4-14-10(2)8-15/h6-7,10,14H,4-5,8H2,1-3H3/t10-/m1/s1
InChIKeyIYHBKNQXUSAUFN-SNVBAGLBSA-N
XLogP1.19
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(3S)-3-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 104976463
3-methyl-1-(2-methyl-4-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 119982218
1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-3,5-dimethylpiperazine;hydrochloride
CID 119980585
1-(2-methoxy-5-nitrophenyl)sulfonyl-3-methylpiperazine
CID 65449938
1-(2-fluoro-4-nitrophenyl)sulfonyl-3-methylpiperazine
CID 65449190
(3R)-1-(2-fluoro-4-nitrophenyl)sulfonyl-3-methylpiperazine
CID 104975127
1-(2-methoxy-5-nitrophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119981861
1-(2-chloro-4-nitrophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119982016
3-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 119982077
1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-4-methylpyrrolidin-3-amine
CID 103576311
1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 119970134
(3S)-3-methyl-1-(3-nitrophenyl)sulfonylpiperazine
CID 104976600

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-3-methylpiperazine?
The IUPAC name of (3R)-1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-3-methylpiperazine (CID 104975169) is (3R)-1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-3-methylpiperazine.
What is the SMILES notation for (3R)-1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-3-methylpiperazine?
The canonical SMILES for (3R)-1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-3-methylpiperazine is Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CCN[C@H](C)C2)c1C.
What is the InChIKey of (3R)-1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-3-methylpiperazine?
The InChIKey is IYHBKNQXUSAUFN-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-9-6-12(16(17)18)7-13(11(9)3)21(19,20)15-5-4-14-10(2)8-15/h6-7,10,14H,4-5,8H2,1-3H3/t10-/m1/s1.
What are the key properties of (3R)-1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-3-methylpiperazine?
(3R)-1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-3-methylpiperazine has a molecular weight of 313.38 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-3-methylpiperazine is sourced from PubChem (CID 104975169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).