1-(3-bromo-4-nitrophenyl)sulfonyl-3-methylpiperazine;hydrochloride

C11H15BrClN3O4S — CID 119981813

IUPAC1-(3-bromo-4-nitrophenyl)sulfonyl-3-methylpiperazine;hydrochloride
SMILESCC1CN(S(=O)(=O)c2ccc([N+](=O)[O-])c(Br)c2)CCN1.Cl
InChIInChI=1S/C11H14BrN3O4S.ClH/c1-8-7-14(5-4-13-8)20(18,19)9-2-3-11(15(16)17)10(12)6-9;/h2-3,6,8,13H,4-5,7H2,1H3;1H
InChIKeyRYGIDGPQFSVWAX-UHFFFAOYSA-N
MW400.68 g/mol
LogP1.76
Rot. Bonds3

About 1-(3-bromo-4-nitrophenyl)sulfonyl-3-methylpiperazine;hydrochloride

1-(3-bromo-4-nitrophenyl)sulfonyl-3-methylpiperazine;hydrochloride (PubChem CID 119981813) has the molecular formula C11H15BrClN3O4S and a molecular weight of 400.68 g/mol. Its IUPAC name is 1-(3-bromo-4-nitrophenyl)sulfonyl-3-methylpiperazine;hydrochloride.

Molecular Properties

Compound Name1-(3-bromo-4-nitrophenyl)sulfonyl-3-methylpiperazine;hydrochloride
PubChem CID119981813
Molecular FormulaC11H15BrClN3O4S
Molecular Weight400.68 g/mol
Exact Mass398.97
IUPAC Name1-(3-bromo-4-nitrophenyl)sulfonyl-3-methylpiperazine;hydrochloride
SMILESCC1CN(S(=O)(=O)c2ccc([N+](=O)[O-])c(Br)c2)CCN1.Cl
InChIInChI=1S/C11H14BrN3O4S.ClH/c1-8-7-14(5-4-13-8)20(18,19)9-2-3-11(15(16)17)10(12)6-9;/h2-3,6,8,13H,4-5,7H2,1H3;1H
InChIKeyRYGIDGPQFSVWAX-UHFFFAOYSA-N
XLogP1.76
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.68
LogP ≤ 51.76
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

1-(3-bromo-4-nitrophenyl)sulfonyl-2,3-dimethylpiperazine
CID 120725624
(3S)-1-(4-fluoro-3-nitrophenyl)sulfonyl-3-methylpiperazine
CID 104976522
(3S)-1-(3-bromo-4-chlorophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 120713062
1-(3-bromo-4-nitrophenyl)sulfonylpiperazine
CID 119961499
1-(4-bromo-2-nitrophenyl)sulfonyl-3-methylpiperazine
CID 119982172
(3S)-3-methyl-1-(3-nitrophenyl)sulfonylpiperazine
CID 104976600
1-(4-bromo-3-fluorophenyl)sulfonyl-3-methylpiperazine
CID 103829007
3-methyl-1-(2-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 119981791
1-(3-bromo-4-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine
CID 120714823
3-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 119982077
(3S)-1-(3-bromophenyl)sulfonyl-3-methylpiperazine
CID 104976426
1-(benzenesulfonyl)-3-methylpiperazine;hydrochloride
CID 66582417

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-nitrophenyl)sulfonyl-3-methylpiperazine;hydrochloride?
The IUPAC name of 1-(3-bromo-4-nitrophenyl)sulfonyl-3-methylpiperazine;hydrochloride (CID 119981813) is 1-(3-bromo-4-nitrophenyl)sulfonyl-3-methylpiperazine;hydrochloride.
What is the SMILES notation for 1-(3-bromo-4-nitrophenyl)sulfonyl-3-methylpiperazine;hydrochloride?
The canonical SMILES for 1-(3-bromo-4-nitrophenyl)sulfonyl-3-methylpiperazine;hydrochloride is CC1CN(S(=O)(=O)c2ccc([N+](=O)[O-])c(Br)c2)CCN1.Cl.
What is the InChIKey of 1-(3-bromo-4-nitrophenyl)sulfonyl-3-methylpiperazine;hydrochloride?
The InChIKey is RYGIDGPQFSVWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O4S.ClH/c1-8-7-14(5-4-13-8)20(18,19)9-2-3-11(15(16)17)10(12)6-9;/h2-3,6,8,13H,4-5,7H2,1H3;1H.
What are the key properties of 1-(3-bromo-4-nitrophenyl)sulfonyl-3-methylpiperazine;hydrochloride?
1-(3-bromo-4-nitrophenyl)sulfonyl-3-methylpiperazine;hydrochloride has a molecular weight of 400.68 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-nitrophenyl)sulfonyl-3-methylpiperazine;hydrochloride is sourced from PubChem (CID 119981813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).