(3-methyl-2-nitrophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone

C13H17N3O5S — CID 51252177

IUPAC(3-methyl-2-nitrophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCc1cccc(C(=O)N2CCN(S(C)(=O)=O)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O5S/c1-10-4-3-5-11(12(10)16(18)19)13(17)14-6-8-15(9-7-14)22(2,20)21/h3-5H,6-9H2,1-2H3
InChIKeyILPMJVVLLIIYKC-UHFFFAOYSA-N
MW327.36 g/mol
LogP0.62
Rot. Bonds3

About (3-methyl-2-nitrophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone

(3-methyl-2-nitrophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone (PubChem CID 51252177) has the molecular formula C13H17N3O5S and a molecular weight of 327.36 g/mol. Its IUPAC name is (3-methyl-2-nitrophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(3-methyl-2-nitrophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
PubChem CID51252177
Molecular FormulaC13H17N3O5S
Molecular Weight327.36 g/mol
Exact Mass327.09
IUPAC Name(3-methyl-2-nitrophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCc1cccc(C(=O)N2CCN(S(C)(=O)=O)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O5S/c1-10-4-3-5-11(12(10)16(18)19)13(17)14-6-8-15(9-7-14)22(2,20)21/h3-5H,6-9H2,1-2H3
InChIKeyILPMJVVLLIIYKC-UHFFFAOYSA-N
XLogP0.62
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(3-methyl-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 4663299
(4-ethylpiperazin-1-yl)-(3-methyl-2-nitrophenyl)methanone
CID 4647856
2-methyl-1-[4-(3-methyl-2-nitrobenzoyl)piperazin-1-yl]propan-1-one
CID 18159852
(3-methyl-2-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 4180736
2-[4-(3-methyl-2-nitrobenzoyl)piperazin-1-yl]acetonitrile
CID 62647342
[4-(methylamino)piperidin-1-yl]-(3-methyl-2-nitrophenyl)methanone;hydrochloride
CID 119560462
[4-methyl-4-(methylamino)piperidin-1-yl]-(3-methyl-2-nitrophenyl)methanone
CID 115304475
methyl 1-(3-methyl-2-nitrobenzoyl)piperidine-4-carboxylate
CID 4997338
(2,5-dimethylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 47122985
4-(3-methyl-2-nitrobenzoyl)piperazin-2-one
CID 31094939
[4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]-(3-methyl-2-nitrophenyl)methanone
CID 86955093
[3-(methylamino)pyrrolidin-1-yl]-(3-methyl-2-nitrophenyl)methanone;hydrochloride
CID 119413694

Frequently Asked Questions

What is the IUPAC name of (3-methyl-2-nitrophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of (3-methyl-2-nitrophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone (CID 51252177) is (3-methyl-2-nitrophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for (3-methyl-2-nitrophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for (3-methyl-2-nitrophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone is Cc1cccc(C(=O)N2CCN(S(C)(=O)=O)CC2)c1[N+](=O)[O-].
What is the InChIKey of (3-methyl-2-nitrophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone?
The InChIKey is ILPMJVVLLIIYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5S/c1-10-4-3-5-11(12(10)16(18)19)13(17)14-6-8-15(9-7-14)22(2,20)21/h3-5H,6-9H2,1-2H3.
What are the key properties of (3-methyl-2-nitrophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone?
(3-methyl-2-nitrophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone has a molecular weight of 327.36 g/mol, XLogP of 0.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2-nitrophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 51252177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).