1-(2-methoxy-4-nitrophenyl)sulfonyl-3,5-dimethylpiperazine;hydrochloride

C13H20ClN3O5S — CID 119980430

IUPAC1-(2-methoxy-4-nitrophenyl)sulfonyl-3,5-dimethylpiperazine;hydrochloride
SMILESCOc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1CC(C)NC(C)C1.Cl
InChIInChI=1S/C13H19N3O5S.ClH/c1-9-7-15(8-10(2)14-9)22(19,20)13-5-4-11(16(17)18)6-12(13)21-3;/h4-6,9-10,14H,7-8H2,1-3H3;1H
InChIKeyDJFUUABVXKASII-UHFFFAOYSA-N
MW365.84 g/mol
LogP1.40
Rot. Bonds4

About 1-(2-methoxy-4-nitrophenyl)sulfonyl-3,5-dimethylpiperazine;hydrochloride

1-(2-methoxy-4-nitrophenyl)sulfonyl-3,5-dimethylpiperazine;hydrochloride (PubChem CID 119980430) has the molecular formula C13H20ClN3O5S and a molecular weight of 365.84 g/mol. Its IUPAC name is 1-(2-methoxy-4-nitrophenyl)sulfonyl-3,5-dimethylpiperazine;hydrochloride.

Molecular Properties

Compound Name1-(2-methoxy-4-nitrophenyl)sulfonyl-3,5-dimethylpiperazine;hydrochloride
PubChem CID119980430
Molecular FormulaC13H20ClN3O5S
Molecular Weight365.84 g/mol
Exact Mass365.08
IUPAC Name1-(2-methoxy-4-nitrophenyl)sulfonyl-3,5-dimethylpiperazine;hydrochloride
SMILESCOc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1CC(C)NC(C)C1.Cl
InChIInChI=1S/C13H19N3O5S.ClH/c1-9-7-15(8-10(2)14-9)22(19,20)13-5-4-11(16(17)18)6-12(13)21-3;/h4-6,9-10,14H,7-8H2,1-3H3;1H
InChIKeyDJFUUABVXKASII-UHFFFAOYSA-N
XLogP1.40
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.84
LogP ≤ 51.40
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

(3R,5R)-1-(2-methoxy-4-nitrophenyl)sulfonyl-3,5-dimethylpiperidine
CID 39618064
1-(2-methoxy-5-nitrophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119981861
1-(2-methoxy-5-nitrophenyl)sulfonyl-3-methylpiperazine
CID 65449938
(3S)-1-(2-methoxy-4-nitrophenyl)sulfonylpiperidin-3-ol
CID 107225013
(2R)-1-(2-methoxy-4-nitrophenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 120717030
1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-3,5-dimethylpiperazine;hydrochloride
CID 119980585
(3S)-3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-1-(2-methoxy-4-nitrophenyl)sulfonylpiperidine
CID 98727455
1-[4-(2-methoxy-4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 39617924
[1-(2-methoxy-4-nitrophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120582087
3,5-dimethyl-1-(3-nitrophenyl)sulfonylpiperazine
CID 63874619
1-(2-methoxy-5-nitrophenyl)sulfonyl-4-methylpyrrolidin-3-amine
CID 103576250
1-[1-(2-methoxy-4-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine
CID 119984257

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-4-nitrophenyl)sulfonyl-3,5-dimethylpiperazine;hydrochloride?
The IUPAC name of 1-(2-methoxy-4-nitrophenyl)sulfonyl-3,5-dimethylpiperazine;hydrochloride (CID 119980430) is 1-(2-methoxy-4-nitrophenyl)sulfonyl-3,5-dimethylpiperazine;hydrochloride.
What is the SMILES notation for 1-(2-methoxy-4-nitrophenyl)sulfonyl-3,5-dimethylpiperazine;hydrochloride?
The canonical SMILES for 1-(2-methoxy-4-nitrophenyl)sulfonyl-3,5-dimethylpiperazine;hydrochloride is COc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1CC(C)NC(C)C1.Cl.
What is the InChIKey of 1-(2-methoxy-4-nitrophenyl)sulfonyl-3,5-dimethylpiperazine;hydrochloride?
The InChIKey is DJFUUABVXKASII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5S.ClH/c1-9-7-15(8-10(2)14-9)22(19,20)13-5-4-11(16(17)18)6-12(13)21-3;/h4-6,9-10,14H,7-8H2,1-3H3;1H.
What are the key properties of 1-(2-methoxy-4-nitrophenyl)sulfonyl-3,5-dimethylpiperazine;hydrochloride?
1-(2-methoxy-4-nitrophenyl)sulfonyl-3,5-dimethylpiperazine;hydrochloride has a molecular weight of 365.84 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-4-nitrophenyl)sulfonyl-3,5-dimethylpiperazine;hydrochloride is sourced from PubChem (CID 119980430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).