1-methyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperazine

C16H24N4O4S — CID 5019668

IUPAC1-methyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperazine
SMILESCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H24N4O4S/c1-17-9-11-18(12-10-17)15-6-5-14(13-16(15)20(21)22)25(23,24)19-7-3-2-4-8-19/h5-6,13H,2-4,7-12H2,1H3
InChIKeyPXDHQTXVXBMICE-UHFFFAOYSA-N
MW368.46 g/mol
LogP1.52
Rot. Bonds4

About 1-methyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperazine

1-methyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperazine (PubChem CID 5019668) has the molecular formula C16H24N4O4S and a molecular weight of 368.46 g/mol. Its IUPAC name is 1-methyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperazine.

Molecular Properties

Compound Name1-methyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperazine
PubChem CID5019668
Molecular FormulaC16H24N4O4S
Molecular Weight368.46 g/mol
Exact Mass368.15
IUPAC Name1-methyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperazine
SMILESCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H24N4O4S/c1-17-9-11-18(12-10-17)15-6-5-14(13-16(15)20(21)22)25(23,24)19-7-3-2-4-8-19/h5-6,13H,2-4,7-12H2,1H3
InChIKeyPXDHQTXVXBMICE-UHFFFAOYSA-N
XLogP1.52
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Oryzalin
CID 29393
1-Methyl-4-[(4-nitrophenyl)sulfonyl]piperazine
CID 796442
N-Methyl-4-(methylamino)-3-nitrobenzenesulfonamide
CID 4558331
3,5-Dinitro-4-(propylamino)benzenesulfonamide
CID 478792
Benzenesulfonic acid, 4-(dipropylamino)-3,5-dinitro-
CID 12117929
4-(dipropylamino)-3,5-dinitro-N-phenyl-benzenesulfonamide
CID 9910120
Oryzalin dimethyl
CID 167784
1-[2-Nitro-4-(piperidine-1-sulfonyl)phenyl]piperidine-4-carboxylic acid
CID 4868358
Oryzalin metabolite OR-4
CID 139594459
1-(4-Nitrophenylsulfonyl)-4-(piperidin-1-yl)piperidine
CID 24744900
1-[4-(2-Nitro-4-piperidin-1-ylsulfonylphenyl)piperazin-1-yl]ethanone
CID 4544760
N-methyl-3-nitro-4-pyrrolidin-1-ylbenzenesulfonamide
CID 4780147

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperazine?
The IUPAC name of 1-methyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperazine (CID 5019668) is 1-methyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperazine.
What is the SMILES notation for 1-methyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperazine?
The canonical SMILES for 1-methyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperazine is CN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-methyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperazine?
The InChIKey is PXDHQTXVXBMICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O4S/c1-17-9-11-18(12-10-17)15-6-5-14(13-16(15)20(21)22)25(23,24)19-7-3-2-4-8-19/h5-6,13H,2-4,7-12H2,1H3.
What are the key properties of 1-methyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperazine?
1-methyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperazine has a molecular weight of 368.46 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperazine is sourced from PubChem (CID 5019668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).