1-(chloromethylsulfonyl)-4-(3-nitro-2-pyridinyl)piperazine

C10H13ClN4O4S — CID 63664883

IUPAC1-(chloromethylsulfonyl)-4-(3-nitro-2-pyridinyl)piperazine
SMILESO=[N+]([O-])c1cccnc1N1CCN(S(=O)(=O)CCl)CC1
InChIInChI=1S/C10H13ClN4O4S/c11-8-20(18,19)14-6-4-13(5-7-14)10-9(15(16)17)2-1-3-12-10/h1-3H,4-8H2
InChIKeyIFSWXHGQMODIEN-UHFFFAOYSA-N
MW320.76 g/mol
LogP0.64
Rot. Bonds4

About 1-(chloromethylsulfonyl)-4-(3-nitro-2-pyridinyl)piperazine

1-(chloromethylsulfonyl)-4-(3-nitro-2-pyridinyl)piperazine (PubChem CID 63664883) has the molecular formula C10H13ClN4O4S and a molecular weight of 320.76 g/mol. Its IUPAC name is 1-(chloromethylsulfonyl)-4-(3-nitro-2-pyridinyl)piperazine.

Molecular Properties

Compound Name1-(chloromethylsulfonyl)-4-(3-nitro-2-pyridinyl)piperazine
PubChem CID63664883
Molecular FormulaC10H13ClN4O4S
Molecular Weight320.76 g/mol
Exact Mass320.03
IUPAC Name1-(chloromethylsulfonyl)-4-(3-nitro-2-pyridinyl)piperazine
SMILESO=[N+]([O-])c1cccnc1N1CCN(S(=O)(=O)CCl)CC1
InChIInChI=1S/C10H13ClN4O4S/c11-8-20(18,19)14-6-4-13(5-7-14)10-9(15(16)17)2-1-3-12-10/h1-3H,4-8H2
InChIKeyIFSWXHGQMODIEN-UHFFFAOYSA-N
XLogP0.64
TPSA96.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.76
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-(bromomethylsulfonyl)-4-(3-nitro-2-pyridinyl)piperazine
CID 83084840
1-(4-methoxyphenyl)sulfonyl-4-(3-nitro-2-pyridinyl)piperazine
CID 9111511
4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]sulfonylbenzonitrile
CID 26437253
2-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]sulfonylbenzonitrile
CID 9195567
1-(2,4-difluorophenyl)sulfonyl-4-(3-nitro-2-pyridinyl)piperazine
CID 8567614
1-(2-methylpropyl)-4-(3-nitro-2-pyridinyl)piperazine
CID 165448313
3-(3-nitro-2-pyridinyl)-1,2,4,5-tetrahydro-3-benzazepine
CID 22003999
N-[2-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]ethyl]benzenesulfonamide
CID 167898519
ethane;1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]ethanone;propane
CID 142827395
methyl-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]borinic acid
CID 20763912
3-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]propanoic acid
CID 43522294
1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one
CID 20763897

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethylsulfonyl)-4-(3-nitro-2-pyridinyl)piperazine?
The IUPAC name of 1-(chloromethylsulfonyl)-4-(3-nitro-2-pyridinyl)piperazine (CID 63664883) is 1-(chloromethylsulfonyl)-4-(3-nitro-2-pyridinyl)piperazine.
What is the SMILES notation for 1-(chloromethylsulfonyl)-4-(3-nitro-2-pyridinyl)piperazine?
The canonical SMILES for 1-(chloromethylsulfonyl)-4-(3-nitro-2-pyridinyl)piperazine is O=[N+]([O-])c1cccnc1N1CCN(S(=O)(=O)CCl)CC1.
What is the InChIKey of 1-(chloromethylsulfonyl)-4-(3-nitro-2-pyridinyl)piperazine?
The InChIKey is IFSWXHGQMODIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN4O4S/c11-8-20(18,19)14-6-4-13(5-7-14)10-9(15(16)17)2-1-3-12-10/h1-3H,4-8H2.
What are the key properties of 1-(chloromethylsulfonyl)-4-(3-nitro-2-pyridinyl)piperazine?
1-(chloromethylsulfonyl)-4-(3-nitro-2-pyridinyl)piperazine has a molecular weight of 320.76 g/mol, XLogP of 0.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethylsulfonyl)-4-(3-nitro-2-pyridinyl)piperazine is sourced from PubChem (CID 63664883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).