1-(2,6-dimethylphenyl)-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine

C19H23N3O4S — CID 2941993

IUPAC1-(2,6-dimethylphenyl)-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(c2c(C)cccc2C)CC1
InChIInChI=1S/C19H23N3O4S/c1-14-7-8-17(22(23)24)13-18(14)27(25,26)21-11-9-20(10-12-21)19-15(2)5-4-6-16(19)3/h4-8,13H,9-12H2,1-3H3
InChIKeyLUUCBEFISRPRAK-UHFFFAOYSA-N
MW389.48 g/mol
LogP3.03
Rot. Bonds4

About 1-(2,6-dimethylphenyl)-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine

1-(2,6-dimethylphenyl)-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine (PubChem CID 2941993) has the molecular formula C19H23N3O4S and a molecular weight of 389.48 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine
PubChem CID2941993
Molecular FormulaC19H23N3O4S
Molecular Weight389.48 g/mol
Exact Mass389.14
IUPAC Name1-(2,6-dimethylphenyl)-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(c2c(C)cccc2C)CC1
InChIInChI=1S/C19H23N3O4S/c1-14-7-8-17(22(23)24)13-18(14)27(25,26)21-11-9-20(10-12-21)19-15(2)5-4-6-16(19)3/h4-8,13H,9-12H2,1-3H3
InChIKeyLUUCBEFISRPRAK-UHFFFAOYSA-N
XLogP3.03
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 53.03
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

1-(2,5-dimethylphenyl)-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 5034124
1-(3,4-dimethylphenyl)sulfonyl-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 46556421
1-(2-methyl-5-nitrophenyl)sulfonyl-4-methylsulfonylpiperidine
CID 90585251
N-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-amine
CID 119979756
1-cyclohexyl-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 90146968
1-(2,5-dimethylphenyl)sulfonyl-4-(4-nitrophenyl)sulfonylpiperazine
CID 17301230
2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanoic acid
CID 119134402
[(1R,2R)-2-methylcyclopropyl]-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 9496351
3-methyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]but-2-en-1-one
CID 9496361
2-methyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylpropan-1-one
CID 38118061
2-ethoxy-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9496358
1-(2-methyl-5-nitrophenyl)sulfonyl-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine
CID 133352179

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine?
The IUPAC name of 1-(2,6-dimethylphenyl)-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine (CID 2941993) is 1-(2,6-dimethylphenyl)-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine?
The canonical SMILES for 1-(2,6-dimethylphenyl)-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(c2c(C)cccc2C)CC1.
What is the InChIKey of 1-(2,6-dimethylphenyl)-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine?
The InChIKey is LUUCBEFISRPRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S/c1-14-7-8-17(22(23)24)13-18(14)27(25,26)21-11-9-20(10-12-21)19-15(2)5-4-6-16(19)3/h4-8,13H,9-12H2,1-3H3.
What are the key properties of 1-(2,6-dimethylphenyl)-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine?
1-(2,6-dimethylphenyl)-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine has a molecular weight of 389.48 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine is sourced from PubChem (CID 2941993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).