(3S)-3-methyl-1-(3-nitrophenyl)sulfonylpiperazine

C11H15N3O4S — CID 104976600

IUPAC(3S)-3-methyl-1-(3-nitrophenyl)sulfonylpiperazine
SMILESC[C@H]1CN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CCN1
InChIInChI=1S/C11H15N3O4S/c1-9-8-13(6-5-12-9)19(17,18)11-4-2-3-10(7-11)14(15)16/h2-4,7,9,12H,5-6,8H2,1H3/t9-/m0/s1
InChIKeyWCRAQNGSAAAQCN-VIFPVBQESA-N
MW285.32 g/mol
LogP0.58
Rot. Bonds3

About (3S)-3-methyl-1-(3-nitrophenyl)sulfonylpiperazine

(3S)-3-methyl-1-(3-nitrophenyl)sulfonylpiperazine (PubChem CID 104976600) has the molecular formula C11H15N3O4S and a molecular weight of 285.32 g/mol. Its IUPAC name is (3S)-3-methyl-1-(3-nitrophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name(3S)-3-methyl-1-(3-nitrophenyl)sulfonylpiperazine
PubChem CID104976600
Molecular FormulaC11H15N3O4S
Molecular Weight285.32 g/mol
Exact Mass285.08
IUPAC Name(3S)-3-methyl-1-(3-nitrophenyl)sulfonylpiperazine
SMILESC[C@H]1CN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CCN1
InChIInChI=1S/C11H15N3O4S/c1-9-8-13(6-5-12-9)19(17,18)11-4-2-3-10(7-11)14(15)16/h2-4,7,9,12H,5-6,8H2,1H3/t9-/m0/s1
InChIKeyWCRAQNGSAAAQCN-VIFPVBQESA-N
XLogP0.58
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 50.58
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

3,5-dimethyl-1-(3-nitrophenyl)sulfonylpiperazine
CID 63874619
3-[(3R)-3-methylpiperazin-1-yl]sulfonylbenzenesulfonamide
CID 104975055
(3S)-1-(3-bromophenyl)sulfonyl-3-methylpiperazine
CID 104976426
(3S)-3-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 104976463
(3S)-1-(4-fluoro-3-nitrophenyl)sulfonyl-3-methylpiperazine
CID 104976522
3-methyl-1-(2-methyl-4-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 119982218
1-(3-bromo-4-nitrophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119981813
1-(2-fluoro-4-nitrophenyl)sulfonyl-3-methylpiperazine
CID 65449190
(3R)-1-(2-fluoro-4-nitrophenyl)sulfonyl-3-methylpiperazine
CID 104975127
1-(3-fluorophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119981991
2-(3-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 110867940
1-(2-chloro-4-nitrophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119982016

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-1-(3-nitrophenyl)sulfonylpiperazine?
The IUPAC name of (3S)-3-methyl-1-(3-nitrophenyl)sulfonylpiperazine (CID 104976600) is (3S)-3-methyl-1-(3-nitrophenyl)sulfonylpiperazine.
What is the SMILES notation for (3S)-3-methyl-1-(3-nitrophenyl)sulfonylpiperazine?
The canonical SMILES for (3S)-3-methyl-1-(3-nitrophenyl)sulfonylpiperazine is C[C@H]1CN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CCN1.
What is the InChIKey of (3S)-3-methyl-1-(3-nitrophenyl)sulfonylpiperazine?
The InChIKey is WCRAQNGSAAAQCN-VIFPVBQESA-N. The full InChI is InChI=1S/C11H15N3O4S/c1-9-8-13(6-5-12-9)19(17,18)11-4-2-3-10(7-11)14(15)16/h2-4,7,9,12H,5-6,8H2,1H3/t9-/m0/s1.
What are the key properties of (3S)-3-methyl-1-(3-nitrophenyl)sulfonylpiperazine?
(3S)-3-methyl-1-(3-nitrophenyl)sulfonylpiperazine has a molecular weight of 285.32 g/mol, XLogP of 0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-1-(3-nitrophenyl)sulfonylpiperazine is sourced from PubChem (CID 104976600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).