1-(3,4-dimethylphenyl)sulfonyl-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine

C19H23N3O6S2 — CID 46556421

IUPAC1-(3,4-dimethylphenyl)sulfonyl-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine
SMILESCc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)CC2)cc1C
InChIInChI=1S/C19H23N3O6S2/c1-14-5-7-18(12-16(14)3)29(25,26)20-8-10-21(11-9-20)30(27,28)19-13-17(22(23)24)6-4-15(19)2/h4-7,12-13H,8-11H2,1-3H3
InChIKeyVWMGHAKFQJPPRZ-UHFFFAOYSA-N
MW453.54 g/mol
LogP2.22
Rot. Bonds5

About 1-(3,4-dimethylphenyl)sulfonyl-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine

1-(3,4-dimethylphenyl)sulfonyl-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine (PubChem CID 46556421) has the molecular formula C19H23N3O6S2 and a molecular weight of 453.54 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)sulfonyl-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)sulfonyl-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine
PubChem CID46556421
Molecular FormulaC19H23N3O6S2
Molecular Weight453.54 g/mol
Exact Mass453.10
IUPAC Name1-(3,4-dimethylphenyl)sulfonyl-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine
SMILESCc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)CC2)cc1C
InChIInChI=1S/C19H23N3O6S2/c1-14-5-7-18(12-16(14)3)29(25,26)20-8-10-21(11-9-20)30(27,28)19-13-17(22(23)24)6-4-15(19)2/h4-7,12-13H,8-11H2,1-3H3
InChIKeyVWMGHAKFQJPPRZ-UHFFFAOYSA-N
XLogP2.22
TPSA117.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 52.22
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

1-(2,5-dimethylphenyl)sulfonyl-4-(4-nitrophenyl)sulfonylpiperazine
CID 17301230
1-(2,6-dimethylphenyl)-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 2941993
1-(2,5-dimethylphenyl)-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 5034124
N-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-amine
CID 119979756
1-(2-methyl-5-nitrophenyl)sulfonyl-4-methylsulfonylpiperidine
CID 90585251
1-cyclohexyl-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 90146968
1-(3,4-dimethylphenyl)sulfonyl-4-[2-(4-nitrophenyl)ethyl]piperazine
CID 52673804
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
1-(3,4-dimethylphenyl)sulfonyl-4-[(1S)-1-(3-nitrophenyl)ethyl]piperazine
CID 8691340
(2S,6S)-2,6-dimethyl-4-(2-methyl-5-nitrophenyl)sulfonylmorpholine
CID 7510206

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)sulfonyl-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine?
The IUPAC name of 1-(3,4-dimethylphenyl)sulfonyl-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine (CID 46556421) is 1-(3,4-dimethylphenyl)sulfonyl-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine.
What is the SMILES notation for 1-(3,4-dimethylphenyl)sulfonyl-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine?
The canonical SMILES for 1-(3,4-dimethylphenyl)sulfonyl-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine is Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)CC2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)sulfonyl-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine?
The InChIKey is VWMGHAKFQJPPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O6S2/c1-14-5-7-18(12-16(14)3)29(25,26)20-8-10-21(11-9-20)30(27,28)19-13-17(22(23)24)6-4-15(19)2/h4-7,12-13H,8-11H2,1-3H3.
What are the key properties of 1-(3,4-dimethylphenyl)sulfonyl-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine?
1-(3,4-dimethylphenyl)sulfonyl-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine has a molecular weight of 453.54 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)sulfonyl-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine is sourced from PubChem (CID 46556421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).