1-(2-chloro-6-nitrophenyl)sulfonyl-3-methylpiperazine

C11H14ClN3O4S — CID 119982023

IUPAC1-(2-chloro-6-nitrophenyl)sulfonyl-3-methylpiperazine
SMILESCC1CN(S(=O)(=O)c2c(Cl)cccc2[N+](=O)[O-])CCN1
InChIInChI=1S/C11H14ClN3O4S/c1-8-7-14(6-5-13-8)20(18,19)11-9(12)3-2-4-10(11)15(16)17/h2-4,8,13H,5-7H2,1H3
InChIKeyRXRFCYZXAHDQFT-UHFFFAOYSA-N
MW319.77 g/mol
LogP1.23
Rot. Bonds3

About 1-(2-chloro-6-nitrophenyl)sulfonyl-3-methylpiperazine

1-(2-chloro-6-nitrophenyl)sulfonyl-3-methylpiperazine (PubChem CID 119982023) has the molecular formula C11H14ClN3O4S and a molecular weight of 319.77 g/mol. Its IUPAC name is 1-(2-chloro-6-nitrophenyl)sulfonyl-3-methylpiperazine.

Molecular Properties

Compound Name1-(2-chloro-6-nitrophenyl)sulfonyl-3-methylpiperazine
PubChem CID119982023
Molecular FormulaC11H14ClN3O4S
Molecular Weight319.77 g/mol
Exact Mass319.04
IUPAC Name1-(2-chloro-6-nitrophenyl)sulfonyl-3-methylpiperazine
SMILESCC1CN(S(=O)(=O)c2c(Cl)cccc2[N+](=O)[O-])CCN1
InChIInChI=1S/C11H14ClN3O4S/c1-8-7-14(6-5-13-8)20(18,19)11-9(12)3-2-4-10(11)15(16)17/h2-4,8,13H,5-7H2,1H3
InChIKeyRXRFCYZXAHDQFT-UHFFFAOYSA-N
XLogP1.23
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.77
LogP ≤ 51.23
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-(2,6-dichlorophenyl)sulfonyl-3-methylpiperazine
CID 65448622
1-(2-chloro-6-nitrophenyl)sulfonyl-3,5-dimethylpiperidine
CID 47952659
3-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 119982077
1-(2-chloro-6-nitrophenyl)sulfonylazepane
CID 47952505
3-methyl-1-(2-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 119981791
1-(2-chloro-6-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine
CID 120714737
1-[1-(2-chloro-6-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 119977694
(3R)-1-(2,4-dichloro-3-nitrophenyl)sulfonyl-3-methylpiperazine
CID 104974967
(3S)-3-methyl-1-(3-nitrophenyl)sulfonylpiperazine
CID 104976600
1-(2-chloro-4-nitrophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119982016
(3S)-1-(4-fluoro-3-nitrophenyl)sulfonyl-3-methylpiperazine
CID 104976522
1-(2,6-difluorophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119981797

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-nitrophenyl)sulfonyl-3-methylpiperazine?
The IUPAC name of 1-(2-chloro-6-nitrophenyl)sulfonyl-3-methylpiperazine (CID 119982023) is 1-(2-chloro-6-nitrophenyl)sulfonyl-3-methylpiperazine.
What is the SMILES notation for 1-(2-chloro-6-nitrophenyl)sulfonyl-3-methylpiperazine?
The canonical SMILES for 1-(2-chloro-6-nitrophenyl)sulfonyl-3-methylpiperazine is CC1CN(S(=O)(=O)c2c(Cl)cccc2[N+](=O)[O-])CCN1.
What is the InChIKey of 1-(2-chloro-6-nitrophenyl)sulfonyl-3-methylpiperazine?
The InChIKey is RXRFCYZXAHDQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O4S/c1-8-7-14(6-5-13-8)20(18,19)11-9(12)3-2-4-10(11)15(16)17/h2-4,8,13H,5-7H2,1H3.
What are the key properties of 1-(2-chloro-6-nitrophenyl)sulfonyl-3-methylpiperazine?
1-(2-chloro-6-nitrophenyl)sulfonyl-3-methylpiperazine has a molecular weight of 319.77 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-nitrophenyl)sulfonyl-3-methylpiperazine is sourced from PubChem (CID 119982023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).