1-(2-methoxy-5-nitrophenyl)sulfonyl-3-methylpiperazine

C12H17N3O5S — CID 65449938

IUPAC1-(2-methoxy-5-nitrophenyl)sulfonyl-3-methylpiperazine
SMILESCOc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCNC(C)C1
InChIInChI=1S/C12H17N3O5S/c1-9-8-14(6-5-13-9)21(18,19)12-7-10(15(16)17)3-4-11(12)20-2/h3-4,7,9,13H,5-6,8H2,1-2H3
InChIKeyCRMWTOITIJBIAU-UHFFFAOYSA-N
MW315.35 g/mol
LogP0.59
Rot. Bonds4

About 1-(2-methoxy-5-nitrophenyl)sulfonyl-3-methylpiperazine

1-(2-methoxy-5-nitrophenyl)sulfonyl-3-methylpiperazine (PubChem CID 65449938) has the molecular formula C12H17N3O5S and a molecular weight of 315.35 g/mol. Its IUPAC name is 1-(2-methoxy-5-nitrophenyl)sulfonyl-3-methylpiperazine.

Molecular Properties

Compound Name1-(2-methoxy-5-nitrophenyl)sulfonyl-3-methylpiperazine
PubChem CID65449938
Molecular FormulaC12H17N3O5S
Molecular Weight315.35 g/mol
Exact Mass315.09
IUPAC Name1-(2-methoxy-5-nitrophenyl)sulfonyl-3-methylpiperazine
SMILESCOc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCNC(C)C1
InChIInChI=1S/C12H17N3O5S/c1-9-8-14(6-5-13-9)21(18,19)12-7-10(15(16)17)3-4-11(12)20-2/h3-4,7,9,13H,5-6,8H2,1-2H3
InChIKeyCRMWTOITIJBIAU-UHFFFAOYSA-N
XLogP0.59
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.59
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-(2-methoxy-5-nitrophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119981861
(3S)-3-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 104976463
3-methyl-1-(2-methyl-4-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 119982218
1-(2-fluoro-4-nitrophenyl)sulfonyl-3-methylpiperazine
CID 65449190
(3R)-1-(2-fluoro-4-nitrophenyl)sulfonyl-3-methylpiperazine
CID 104975127
1-(5-bromo-2-methoxyphenyl)sulfonyl-3-methylpiperazine
CID 65449942
1-(2-chloro-4-nitrophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119982016
1-(2-methoxy-5-nitrophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119971570
(2S)-1-(2-methoxy-5-nitrophenyl)sulfonyl-2-methylpiperazine
CID 82744915
(3R)-1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-3-methylpiperazine
CID 104975169
1-(2-methoxy-5-nitrophenyl)sulfonyl-4-methylpyrrolidin-3-amine
CID 103576250
1-(2-methoxy-4-nitrophenyl)sulfonyl-3,5-dimethylpiperazine;hydrochloride
CID 119980430

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-5-nitrophenyl)sulfonyl-3-methylpiperazine?
The IUPAC name of 1-(2-methoxy-5-nitrophenyl)sulfonyl-3-methylpiperazine (CID 65449938) is 1-(2-methoxy-5-nitrophenyl)sulfonyl-3-methylpiperazine.
What is the SMILES notation for 1-(2-methoxy-5-nitrophenyl)sulfonyl-3-methylpiperazine?
The canonical SMILES for 1-(2-methoxy-5-nitrophenyl)sulfonyl-3-methylpiperazine is COc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCNC(C)C1.
What is the InChIKey of 1-(2-methoxy-5-nitrophenyl)sulfonyl-3-methylpiperazine?
The InChIKey is CRMWTOITIJBIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5S/c1-9-8-14(6-5-13-9)21(18,19)12-7-10(15(16)17)3-4-11(12)20-2/h3-4,7,9,13H,5-6,8H2,1-2H3.
What are the key properties of 1-(2-methoxy-5-nitrophenyl)sulfonyl-3-methylpiperazine?
1-(2-methoxy-5-nitrophenyl)sulfonyl-3-methylpiperazine has a molecular weight of 315.35 g/mol, XLogP of 0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-5-nitrophenyl)sulfonyl-3-methylpiperazine is sourced from PubChem (CID 65449938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).