(2R)-1-(2-methoxy-4-nitrophenyl)sulfonyl-2-methylpiperazine;hydrochloride

C12H18ClN3O5S — CID 120717030

IUPAC(2R)-1-(2-methoxy-4-nitrophenyl)sulfonyl-2-methylpiperazine;hydrochloride
SMILESCOc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1CCNC[C@H]1C.Cl
InChIInChI=1S/C12H17N3O5S.ClH/c1-9-8-13-5-6-14(9)21(18,19)12-4-3-10(15(16)17)7-11(12)20-2;/h3-4,7,9,13H,5-6,8H2,1-2H3;1H/t9-;/m1./s1
InChIKeyKYAWQAJVHLSCOK-SBSPUUFOSA-N
MW351.81 g/mol
LogP1.01
Rot. Bonds4

About (2R)-1-(2-methoxy-4-nitrophenyl)sulfonyl-2-methylpiperazine;hydrochloride

(2R)-1-(2-methoxy-4-nitrophenyl)sulfonyl-2-methylpiperazine;hydrochloride (PubChem CID 120717030) has the molecular formula C12H18ClN3O5S and a molecular weight of 351.81 g/mol. Its IUPAC name is (2R)-1-(2-methoxy-4-nitrophenyl)sulfonyl-2-methylpiperazine;hydrochloride.

Molecular Properties

Compound Name(2R)-1-(2-methoxy-4-nitrophenyl)sulfonyl-2-methylpiperazine;hydrochloride
PubChem CID120717030
Molecular FormulaC12H18ClN3O5S
Molecular Weight351.81 g/mol
Exact Mass351.07
IUPAC Name(2R)-1-(2-methoxy-4-nitrophenyl)sulfonyl-2-methylpiperazine;hydrochloride
SMILESCOc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1CCNC[C@H]1C.Cl
InChIInChI=1S/C12H17N3O5S.ClH/c1-9-8-13-5-6-14(9)21(18,19)12-4-3-10(15(16)17)7-11(12)20-2;/h3-4,7,9,13H,5-6,8H2,1-2H3;1H/t9-;/m1./s1
InChIKeyKYAWQAJVHLSCOK-SBSPUUFOSA-N
XLogP1.01
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.81
LogP ≤ 51.01
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-(2-methoxy-5-nitrophenyl)sulfonyl-2-methylpiperazine
CID 82744915
1-(4-methoxy-2-nitrophenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 119969721
2-methyl-1-[4-nitro-2-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 119969918
(2R)-2-methyl-1-(4-nitrophenyl)sulfonylpiperazine
CID 82755992
1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 119970134
2-methyl-1-(3-nitrophenyl)sulfonylpiperazine
CID 62672435
[1-(2-methoxy-4-nitrophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120582087
1-(2-methoxy-4-nitrophenyl)sulfonyl-3,5-dimethylpiperazine;hydrochloride
CID 119980430
1-(4-bromo-2,5-dimethoxyphenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 120708143
1-(2,5-dichloro-4-methoxyphenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 119969956
(3R,5R)-1-(2-methoxy-4-nitrophenyl)sulfonyl-3,5-dimethylpiperidine
CID 39618064
(2S)-1-(2-fluoro-4,5-dimethoxyphenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 120717062

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(2-methoxy-4-nitrophenyl)sulfonyl-2-methylpiperazine;hydrochloride?
The IUPAC name of (2R)-1-(2-methoxy-4-nitrophenyl)sulfonyl-2-methylpiperazine;hydrochloride (CID 120717030) is (2R)-1-(2-methoxy-4-nitrophenyl)sulfonyl-2-methylpiperazine;hydrochloride.
What is the SMILES notation for (2R)-1-(2-methoxy-4-nitrophenyl)sulfonyl-2-methylpiperazine;hydrochloride?
The canonical SMILES for (2R)-1-(2-methoxy-4-nitrophenyl)sulfonyl-2-methylpiperazine;hydrochloride is COc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1CCNC[C@H]1C.Cl.
What is the InChIKey of (2R)-1-(2-methoxy-4-nitrophenyl)sulfonyl-2-methylpiperazine;hydrochloride?
The InChIKey is KYAWQAJVHLSCOK-SBSPUUFOSA-N. The full InChI is InChI=1S/C12H17N3O5S.ClH/c1-9-8-13-5-6-14(9)21(18,19)12-4-3-10(15(16)17)7-11(12)20-2;/h3-4,7,9,13H,5-6,8H2,1-2H3;1H/t9-;/m1./s1.
What are the key properties of (2R)-1-(2-methoxy-4-nitrophenyl)sulfonyl-2-methylpiperazine;hydrochloride?
(2R)-1-(2-methoxy-4-nitrophenyl)sulfonyl-2-methylpiperazine;hydrochloride has a molecular weight of 351.81 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(2-methoxy-4-nitrophenyl)sulfonyl-2-methylpiperazine;hydrochloride is sourced from PubChem (CID 120717030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).