1-methyl-4-[4-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]-3-nitrophenyl]sulfonylpiperazine

C20H28N6O4S — CID 133280068

IUPAC1-methyl-4-[4-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]-3-nitrophenyl]sulfonylpiperazine
SMILESCN1CCN(S(=O)(=O)c2ccc(N3CCC(c4ccnn4C)CC3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C20H28N6O4S/c1-22-11-13-25(14-12-22)31(29,30)17-3-4-19(20(15-17)26(27)28)24-9-6-16(7-10-24)18-5-8-21-23(18)2/h3-5,8,15-16H,6-7,9-14H2,1-2H3
InChIKeyZJOFAHHRAHOQBE-UHFFFAOYSA-N
MW448.55 g/mol
LogP1.65
Rot. Bonds5

About 1-methyl-4-[4-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]-3-nitrophenyl]sulfonylpiperazine

1-methyl-4-[4-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]-3-nitrophenyl]sulfonylpiperazine (PubChem CID 133280068) has the molecular formula C20H28N6O4S and a molecular weight of 448.55 g/mol. Its IUPAC name is 1-methyl-4-[4-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]-3-nitrophenyl]sulfonylpiperazine.

Molecular Properties

Compound Name1-methyl-4-[4-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]-3-nitrophenyl]sulfonylpiperazine
PubChem CID133280068
Molecular FormulaC20H28N6O4S
Molecular Weight448.55 g/mol
Exact Mass448.19
IUPAC Name1-methyl-4-[4-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]-3-nitrophenyl]sulfonylpiperazine
SMILESCN1CCN(S(=O)(=O)c2ccc(N3CCC(c4ccnn4C)CC3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C20H28N6O4S/c1-22-11-13-25(14-12-22)31(29,30)17-3-4-19(20(15-17)26(27)28)24-9-6-16(7-10-24)18-5-8-21-23(18)2/h3-5,8,15-16H,6-7,9-14H2,1-2H3
InChIKeyZJOFAHHRAHOQBE-UHFFFAOYSA-N
XLogP1.65
TPSA104.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

2-[5-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]pyrazol-1-yl]ethanol
CID 133280155
N-ethyl-1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperidine-4-carboxamide
CID 30869113
N-[1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperidin-4-yl]benzamide
CID 24587920
4-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperazin-2-one
CID 26452924
[1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperidin-3-yl]methanol
CID 42909709
1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 2894867
N,N-dimethyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 9280563
5-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 82854410
N-[1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-4-yl]methanesulfonamide
CID 41332412
4-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]morpholine
CID 9279241
(2R,6R)-2,6-dimethyl-4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)morpholine
CID 8933248
1-methylsulfonyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-1,4-diazepane
CID 24632022

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]-3-nitrophenyl]sulfonylpiperazine?
The IUPAC name of 1-methyl-4-[4-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]-3-nitrophenyl]sulfonylpiperazine (CID 133280068) is 1-methyl-4-[4-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]-3-nitrophenyl]sulfonylpiperazine.
What is the SMILES notation for 1-methyl-4-[4-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]-3-nitrophenyl]sulfonylpiperazine?
The canonical SMILES for 1-methyl-4-[4-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]-3-nitrophenyl]sulfonylpiperazine is CN1CCN(S(=O)(=O)c2ccc(N3CCC(c4ccnn4C)CC3)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of 1-methyl-4-[4-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]-3-nitrophenyl]sulfonylpiperazine?
The InChIKey is ZJOFAHHRAHOQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O4S/c1-22-11-13-25(14-12-22)31(29,30)17-3-4-19(20(15-17)26(27)28)24-9-6-16(7-10-24)18-5-8-21-23(18)2/h3-5,8,15-16H,6-7,9-14H2,1-2H3.
What are the key properties of 1-methyl-4-[4-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]-3-nitrophenyl]sulfonylpiperazine?
1-methyl-4-[4-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]-3-nitrophenyl]sulfonylpiperazine has a molecular weight of 448.55 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]-3-nitrophenyl]sulfonylpiperazine is sourced from PubChem (CID 133280068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).