1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(4-nitrophenyl)piperazine

C17H26N4O4S — CID 25336331

IUPAC1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(4-nitrophenyl)piperazine
SMILESC[C@@H]1C[C@H](C)CN(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C1
InChIInChI=1S/C17H26N4O4S/c1-14-11-15(2)13-20(12-14)26(24,25)19-9-7-18(8-10-19)16-3-5-17(6-4-16)21(22)23/h3-6,14-15H,7-13H2,1-2H3/t14-,15+
InChIKeyUXJYSYCOXLYMTD-GASCZTMLSA-N
MW382.49 g/mol
LogP1.94
Rot. Bonds4

About 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(4-nitrophenyl)piperazine

1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(4-nitrophenyl)piperazine (PubChem CID 25336331) has the molecular formula C17H26N4O4S and a molecular weight of 382.49 g/mol. Its IUPAC name is 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(4-nitrophenyl)piperazine.

Molecular Properties

Compound Name1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(4-nitrophenyl)piperazine
PubChem CID25336331
Molecular FormulaC17H26N4O4S
Molecular Weight382.49 g/mol
Exact Mass382.17
IUPAC Name1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(4-nitrophenyl)piperazine
SMILESC[C@@H]1C[C@H](C)CN(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C1
InChIInChI=1S/C17H26N4O4S/c1-14-11-15(2)13-20(12-14)26(24,25)19-9-7-18(8-10-19)16-3-5-17(6-4-16)21(22)23/h3-6,14-15H,7-13H2,1-2H3/t14-,15+
InChIKeyUXJYSYCOXLYMTD-GASCZTMLSA-N
XLogP1.94
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 51.94
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-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(4-nitrophenyl)sulfonylpiperazine
CID 39977653
1-(4-methylphenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 154576516
N,N-diethyl-4-(4-nitrophenyl)piperazine-1-sulfonamide
CID 31753109
1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
CID 12668784
1-(4-methylcyclohexyl)-4-(4-nitrophenyl)piperazine
CID 2846428
1-(4-tert-butylphenyl)sulfonyl-4-(4-nitrophenyl)piperazine
CID 15997991
(3R)-3-methyl-1-(4-nitrophenyl)piperidine
CID 7212381
1-(4-fluorophenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 1068502
4-(4-nitrophenyl)-N-propylpiperazine-1-sulfonamide
CID 110620109
(2S)-1-(benzenesulfonyl)-2-methyl-4-(4-nitrophenyl)piperazine
CID 7319813
methylidene-(4-nitrophenyl)-oxo-(4-phenylpiperazin-1-yl)-λ6-sulfane
CID 159485251
1-(4-nitrophenyl)-4-(3-nitrophenyl)sulfonylpiperazine
CID 19682752

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(4-nitrophenyl)piperazine?
The IUPAC name of 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(4-nitrophenyl)piperazine (CID 25336331) is 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(4-nitrophenyl)piperazine.
What is the SMILES notation for 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(4-nitrophenyl)piperazine?
The canonical SMILES for 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(4-nitrophenyl)piperazine is C[C@@H]1C[C@H](C)CN(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C1.
What is the InChIKey of 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(4-nitrophenyl)piperazine?
The InChIKey is UXJYSYCOXLYMTD-GASCZTMLSA-N. The full InChI is InChI=1S/C17H26N4O4S/c1-14-11-15(2)13-20(12-14)26(24,25)19-9-7-18(8-10-19)16-3-5-17(6-4-16)21(22)23/h3-6,14-15H,7-13H2,1-2H3/t14-,15+.
What are the key properties of 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(4-nitrophenyl)piperazine?
1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(4-nitrophenyl)piperazine has a molecular weight of 382.49 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(4-nitrophenyl)piperazine is sourced from PubChem (CID 25336331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).