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

C12H18ClN3O5S — CID 119969721

IUPAC1-(4-methoxy-2-nitrophenyl)sulfonyl-2-methylpiperazine;hydrochloride
SMILESCOc1ccc(S(=O)(=O)N2CCNCC2C)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C12H17N3O5S.ClH/c1-9-8-13-5-6-14(9)21(18,19)12-4-3-10(20-2)7-11(12)15(16)17;/h3-4,7,9,13H,5-6,8H2,1-2H3;1H
InChIKeyILMRAXRIPLDMSY-UHFFFAOYSA-N
MW351.81 g/mol
LogP1.01
Rot. Bonds4

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

1-(4-methoxy-2-nitrophenyl)sulfonyl-2-methylpiperazine;hydrochloride (PubChem CID 119969721) has the molecular formula C12H18ClN3O5S and a molecular weight of 351.81 g/mol. Its IUPAC name is 1-(4-methoxy-2-nitrophenyl)sulfonyl-2-methylpiperazine;hydrochloride.

Molecular Properties

Compound Name1-(4-methoxy-2-nitrophenyl)sulfonyl-2-methylpiperazine;hydrochloride
PubChem CID119969721
Molecular FormulaC12H18ClN3O5S
Molecular Weight351.81 g/mol
Exact Mass351.07
IUPAC Name1-(4-methoxy-2-nitrophenyl)sulfonyl-2-methylpiperazine;hydrochloride
SMILESCOc1ccc(S(=O)(=O)N2CCNCC2C)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C12H17N3O5S.ClH/c1-9-8-13-5-6-14(9)21(18,19)12-4-3-10(20-2)7-11(12)15(16)17;/h3-4,7,9,13H,5-6,8H2,1-2H3;1H
InChIKeyILMRAXRIPLDMSY-UHFFFAOYSA-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

(2R)-1-(2-methoxy-4-nitrophenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 120717030
1-(2-bromo-5-methoxyphenyl)sulfonyl-2-methylpiperazine
CID 119969907
(2S)-1-(2-methoxy-5-nitrophenyl)sulfonyl-2-methylpiperazine
CID 82744915
(2R)-2-methyl-1-(2-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 162393948
(3R)-1-(4-methoxy-2-nitrophenyl)sulfonyl-3-methylpiperidin-4-one
CID 99786942
2-(4-methoxy-2-nitrophenyl)sulfonyl-2,8-diazaspiro[4.5]decane
CID 120718587
1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 119970134
8-(2-methylpiperazin-1-yl)sulfonyl-5-nitroquinoline;hydrochloride
CID 120708058
1-(4-methyl-2-nitrophenyl)sulfonylpiperazin-2-ol;hydrochloride
CID 174467980
1-(4-methoxy-2-nitrophenyl)sulfonylpiperidin-2-amine
CID 14786920
2-methyl-1-[4-nitro-2-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 119969918
(2R)-2-methyl-1-(4-nitrophenyl)sulfonylpiperazine
CID 82755992

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-2-nitrophenyl)sulfonyl-2-methylpiperazine;hydrochloride?
The IUPAC name of 1-(4-methoxy-2-nitrophenyl)sulfonyl-2-methylpiperazine;hydrochloride (CID 119969721) is 1-(4-methoxy-2-nitrophenyl)sulfonyl-2-methylpiperazine;hydrochloride.
What is the SMILES notation for 1-(4-methoxy-2-nitrophenyl)sulfonyl-2-methylpiperazine;hydrochloride?
The canonical SMILES for 1-(4-methoxy-2-nitrophenyl)sulfonyl-2-methylpiperazine;hydrochloride is COc1ccc(S(=O)(=O)N2CCNCC2C)c([N+](=O)[O-])c1.Cl.
What is the InChIKey of 1-(4-methoxy-2-nitrophenyl)sulfonyl-2-methylpiperazine;hydrochloride?
The InChIKey is ILMRAXRIPLDMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5S.ClH/c1-9-8-13-5-6-14(9)21(18,19)12-4-3-10(20-2)7-11(12)15(16)17;/h3-4,7,9,13H,5-6,8H2,1-2H3;1H.
What are the key properties of 1-(4-methoxy-2-nitrophenyl)sulfonyl-2-methylpiperazine;hydrochloride?
1-(4-methoxy-2-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 1-(4-methoxy-2-nitrophenyl)sulfonyl-2-methylpiperazine;hydrochloride is sourced from PubChem (CID 119969721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).