(2S)-1-(benzenesulfonyl)-2-methyl-4-(4-nitrophenyl)piperazine

C17H19N3O4S — CID 7319813

IUPAC(2S)-1-(benzenesulfonyl)-2-methyl-4-(4-nitrophenyl)piperazine
SMILESC[C@H]1CN(c2ccc([N+](=O)[O-])cc2)CCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H19N3O4S/c1-14-13-18(15-7-9-16(10-8-15)20(21)22)11-12-19(14)25(23,24)17-5-3-2-4-6-17/h2-10,14H,11-13H2,1H3/t14-/m0/s1
InChIKeyFFHYQHRQFNYPQQ-AWEZNQCLSA-N
MW361.42 g/mol
LogP2.49
Rot. Bonds4

About (2S)-1-(benzenesulfonyl)-2-methyl-4-(4-nitrophenyl)piperazine

(2S)-1-(benzenesulfonyl)-2-methyl-4-(4-nitrophenyl)piperazine (PubChem CID 7319813) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is (2S)-1-(benzenesulfonyl)-2-methyl-4-(4-nitrophenyl)piperazine.

Molecular Properties

Compound Name(2S)-1-(benzenesulfonyl)-2-methyl-4-(4-nitrophenyl)piperazine
PubChem CID7319813
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Name(2S)-1-(benzenesulfonyl)-2-methyl-4-(4-nitrophenyl)piperazine
SMILESC[C@H]1CN(c2ccc([N+](=O)[O-])cc2)CCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H19N3O4S/c1-14-13-18(15-7-9-16(10-8-15)20(21)22)11-12-19(14)25(23,24)17-5-3-2-4-6-17/h2-10,14H,11-13H2,1H3/t14-/m0/s1
InChIKeyFFHYQHRQFNYPQQ-AWEZNQCLSA-N
XLogP2.49
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(benzenesulfonyl)-2-methyl-4-phenylpiperazine
CID 110707939
(2R)-1-(benzenesulfonyl)-4-(2-chloro-4-nitrophenyl)-2-methylpiperazine
CID 7319814
(2S)-1,1,1-trifluoro-2-[4-[(2R)-2-methyl-4-(4-nitrophenyl)piperazin-1-yl]sulfonylphenyl]propan-2-ol
CID 23648604
(2R)-4-(2,4-dinitrophenyl)-2-methyl-1-(3-nitrophenyl)sulfonylpiperazine
CID 98095293
(2S)-2-methyl-1-(4-nitrophenyl)sulfonylpiperidine
CID 779289
(2R)-1-(4-nitrophenyl)sulfonyl-2-phenylaziridine
CID 11150856
(2S)-1-(4-chlorophenyl)sulfonyl-2-methyl-4-(4-nitro-3-piperidin-1-ylphenyl)piperazine
CID 41186769
(2R)-2-methyl-1-(4-nitrophenyl)sulfonylpiperazine
CID 82755992
1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(4-nitrophenyl)piperazine
CID 25336331
1-(4-methylphenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 154576516
2,6-dimethyl-4-(4-nitrophenyl)piperazine-1-carboxylic acid
CID 22134719
(2R,3R)-2-methyl-1-(4-nitrophenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105454

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(benzenesulfonyl)-2-methyl-4-(4-nitrophenyl)piperazine?
The IUPAC name of (2S)-1-(benzenesulfonyl)-2-methyl-4-(4-nitrophenyl)piperazine (CID 7319813) is (2S)-1-(benzenesulfonyl)-2-methyl-4-(4-nitrophenyl)piperazine.
What is the SMILES notation for (2S)-1-(benzenesulfonyl)-2-methyl-4-(4-nitrophenyl)piperazine?
The canonical SMILES for (2S)-1-(benzenesulfonyl)-2-methyl-4-(4-nitrophenyl)piperazine is C[C@H]1CN(c2ccc([N+](=O)[O-])cc2)CCN1S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-1-(benzenesulfonyl)-2-methyl-4-(4-nitrophenyl)piperazine?
The InChIKey is FFHYQHRQFNYPQQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H19N3O4S/c1-14-13-18(15-7-9-16(10-8-15)20(21)22)11-12-19(14)25(23,24)17-5-3-2-4-6-17/h2-10,14H,11-13H2,1H3/t14-/m0/s1.
What are the key properties of (2S)-1-(benzenesulfonyl)-2-methyl-4-(4-nitrophenyl)piperazine?
(2S)-1-(benzenesulfonyl)-2-methyl-4-(4-nitrophenyl)piperazine has a molecular weight of 361.42 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(benzenesulfonyl)-2-methyl-4-(4-nitrophenyl)piperazine is sourced from PubChem (CID 7319813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).