1-(2-chloro-4-nitrophenyl)sulfonyl-3-methylpiperazine;hydrochloride

C11H15Cl2N3O4S — CID 119982016

IUPAC1-(2-chloro-4-nitrophenyl)sulfonyl-3-methylpiperazine;hydrochloride
SMILESCC1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2Cl)CCN1.Cl
InChIInChI=1S/C11H14ClN3O4S.ClH/c1-8-7-14(5-4-13-8)20(18,19)11-3-2-9(15(16)17)6-10(11)12;/h2-3,6,8,13H,4-5,7H2,1H3;1H
InChIKeyGRKQKSWDAFVOBW-UHFFFAOYSA-N
MW356.23 g/mol
LogP1.65
Rot. Bonds3

About 1-(2-chloro-4-nitrophenyl)sulfonyl-3-methylpiperazine;hydrochloride

1-(2-chloro-4-nitrophenyl)sulfonyl-3-methylpiperazine;hydrochloride (PubChem CID 119982016) has the molecular formula C11H15Cl2N3O4S and a molecular weight of 356.23 g/mol. Its IUPAC name is 1-(2-chloro-4-nitrophenyl)sulfonyl-3-methylpiperazine;hydrochloride.

Molecular Properties

Compound Name1-(2-chloro-4-nitrophenyl)sulfonyl-3-methylpiperazine;hydrochloride
PubChem CID119982016
Molecular FormulaC11H15Cl2N3O4S
Molecular Weight356.23 g/mol
Exact Mass355.02
IUPAC Name1-(2-chloro-4-nitrophenyl)sulfonyl-3-methylpiperazine;hydrochloride
SMILESCC1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2Cl)CCN1.Cl
InChIInChI=1S/C11H14ClN3O4S.ClH/c1-8-7-14(5-4-13-8)20(18,19)11-3-2-9(15(16)17)6-10(11)12;/h2-3,6,8,13H,4-5,7H2,1H3;1H
InChIKeyGRKQKSWDAFVOBW-UHFFFAOYSA-N
XLogP1.65
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.23
LogP ≤ 51.65
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

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
(3S)-3-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 104976463
1-(2-methoxy-5-nitrophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119981861
1-(2-methoxy-5-nitrophenyl)sulfonyl-3-methylpiperazine
CID 65449938
(3R)-1-(2,4-dichloro-3-nitrophenyl)sulfonyl-3-methylpiperazine
CID 104974967
1-(2-chloro-4-nitrophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119971647
1-(2-chloro-4-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963349
1-(2-chloro-4-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine;hydrochloride
CID 120714937
(3S)-3-methyl-1-(3-nitrophenyl)sulfonylpiperazine
CID 104976600
(3R)-1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-3-methylpiperazine
CID 104975169

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-nitrophenyl)sulfonyl-3-methylpiperazine;hydrochloride?
The IUPAC name of 1-(2-chloro-4-nitrophenyl)sulfonyl-3-methylpiperazine;hydrochloride (CID 119982016) is 1-(2-chloro-4-nitrophenyl)sulfonyl-3-methylpiperazine;hydrochloride.
What is the SMILES notation for 1-(2-chloro-4-nitrophenyl)sulfonyl-3-methylpiperazine;hydrochloride?
The canonical SMILES for 1-(2-chloro-4-nitrophenyl)sulfonyl-3-methylpiperazine;hydrochloride is CC1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2Cl)CCN1.Cl.
What is the InChIKey of 1-(2-chloro-4-nitrophenyl)sulfonyl-3-methylpiperazine;hydrochloride?
The InChIKey is GRKQKSWDAFVOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O4S.ClH/c1-8-7-14(5-4-13-8)20(18,19)11-3-2-9(15(16)17)6-10(11)12;/h2-3,6,8,13H,4-5,7H2,1H3;1H.
What are the key properties of 1-(2-chloro-4-nitrophenyl)sulfonyl-3-methylpiperazine;hydrochloride?
1-(2-chloro-4-nitrophenyl)sulfonyl-3-methylpiperazine;hydrochloride has a molecular weight of 356.23 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-nitrophenyl)sulfonyl-3-methylpiperazine;hydrochloride is sourced from PubChem (CID 119982016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).