(3S)-1-(4-fluoro-3-nitrophenyl)sulfonyl-3-methylpiperazine

C11H14FN3O4S — CID 104976522

IUPAC(3S)-1-(4-fluoro-3-nitrophenyl)sulfonyl-3-methylpiperazine
SMILESC[C@H]1CN(S(=O)(=O)c2ccc(F)c([N+](=O)[O-])c2)CCN1
InChIInChI=1S/C11H14FN3O4S/c1-8-7-14(5-4-13-8)20(18,19)9-2-3-10(12)11(6-9)15(16)17/h2-3,6,8,13H,4-5,7H2,1H3/t8-/m0/s1
InChIKeyNUAPMJVHDAQAGJ-QMMMGPOBSA-N
MW303.31 g/mol
LogP0.72
Rot. Bonds3

About (3S)-1-(4-fluoro-3-nitrophenyl)sulfonyl-3-methylpiperazine

(3S)-1-(4-fluoro-3-nitrophenyl)sulfonyl-3-methylpiperazine (PubChem CID 104976522) has the molecular formula C11H14FN3O4S and a molecular weight of 303.31 g/mol. Its IUPAC name is (3S)-1-(4-fluoro-3-nitrophenyl)sulfonyl-3-methylpiperazine.

Molecular Properties

Compound Name(3S)-1-(4-fluoro-3-nitrophenyl)sulfonyl-3-methylpiperazine
PubChem CID104976522
Molecular FormulaC11H14FN3O4S
Molecular Weight303.31 g/mol
Exact Mass303.07
IUPAC Name(3S)-1-(4-fluoro-3-nitrophenyl)sulfonyl-3-methylpiperazine
SMILESC[C@H]1CN(S(=O)(=O)c2ccc(F)c([N+](=O)[O-])c2)CCN1
InChIInChI=1S/C11H14FN3O4S/c1-8-7-14(5-4-13-8)20(18,19)9-2-3-10(12)11(6-9)15(16)17/h2-3,6,8,13H,4-5,7H2,1H3/t8-/m0/s1
InChIKeyNUAPMJVHDAQAGJ-QMMMGPOBSA-N
XLogP0.72
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 50.72
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-3-methylpiperazine;hydrochloride
CID 119981813
1-(3-chloro-4-fluorophenyl)sulfonyl-3-methylpiperazine
CID 65448434
1-(4-fluoro-3-nitrophenyl)sulfonyl-3-methylpiperidin-4-ol
CID 114680548
(3S)-3-methyl-1-(3-nitrophenyl)sulfonylpiperazine
CID 104976600
(3R)-1-(4-fluoro-3-nitrophenyl)sulfonylpyrrolidin-3-amine
CID 115301727
1-(4-bromo-3-fluorophenyl)sulfonyl-3-methylpiperazine
CID 103829007
3-methyl-1-(2-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 119981791
1-(2-fluoro-4-nitrophenyl)sulfonyl-3-methylpiperazine
CID 65449190
(3R)-1-(2-fluoro-4-nitrophenyl)sulfonyl-3-methylpiperazine
CID 104975127
1-(4-fluoro-3-nitrophenyl)sulfonylazetidin-3-amine
CID 65244416
1-(4-fluoro-3-nitrophenyl)sulfonyl-1,4-diazepan-5-one
CID 60709339
1-[1-(4-fluoro-3-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 63263959

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-fluoro-3-nitrophenyl)sulfonyl-3-methylpiperazine?
The IUPAC name of (3S)-1-(4-fluoro-3-nitrophenyl)sulfonyl-3-methylpiperazine (CID 104976522) is (3S)-1-(4-fluoro-3-nitrophenyl)sulfonyl-3-methylpiperazine.
What is the SMILES notation for (3S)-1-(4-fluoro-3-nitrophenyl)sulfonyl-3-methylpiperazine?
The canonical SMILES for (3S)-1-(4-fluoro-3-nitrophenyl)sulfonyl-3-methylpiperazine is C[C@H]1CN(S(=O)(=O)c2ccc(F)c([N+](=O)[O-])c2)CCN1.
What is the InChIKey of (3S)-1-(4-fluoro-3-nitrophenyl)sulfonyl-3-methylpiperazine?
The InChIKey is NUAPMJVHDAQAGJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H14FN3O4S/c1-8-7-14(5-4-13-8)20(18,19)9-2-3-10(12)11(6-9)15(16)17/h2-3,6,8,13H,4-5,7H2,1H3/t8-/m0/s1.
What are the key properties of (3S)-1-(4-fluoro-3-nitrophenyl)sulfonyl-3-methylpiperazine?
(3S)-1-(4-fluoro-3-nitrophenyl)sulfonyl-3-methylpiperazine has a molecular weight of 303.31 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-fluoro-3-nitrophenyl)sulfonyl-3-methylpiperazine is sourced from PubChem (CID 104976522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).