(3,4-dimethylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone

C19H21N3O5S — CID 7921491

IUPAC(3,4-dimethylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)cc1C
InChIInChI=1S/C19H21N3O5S/c1-14-7-8-16(13-15(14)2)19(23)20-9-11-21(12-10-20)28(26,27)18-6-4-3-5-17(18)22(24)25/h3-8,13H,9-12H2,1-2H3
InChIKeyALOTZVXECMDNFP-UHFFFAOYSA-N
MW403.46 g/mol
LogP2.36
Rot. Bonds4

About (3,4-dimethylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone

(3,4-dimethylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 7921491) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is (3,4-dimethylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dimethylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID7921491
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC Name(3,4-dimethylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)cc1C
InChIInChI=1S/C19H21N3O5S/c1-14-7-8-16(13-15(14)2)19(23)20-9-11-21(12-10-20)28(26,27)18-6-4-3-5-17(18)22(24)25/h3-8,13H,9-12H2,1-2H3
InChIKeyALOTZVXECMDNFP-UHFFFAOYSA-N
XLogP2.36
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.36
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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Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (3,4-dimethylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone (CID 7921491) is (3,4-dimethylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (3,4-dimethylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (3,4-dimethylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone is Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)cc1C.
What is the InChIKey of (3,4-dimethylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is ALOTZVXECMDNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S/c1-14-7-8-16(13-15(14)2)19(23)20-9-11-21(12-10-20)28(26,27)18-6-4-3-5-17(18)22(24)25/h3-8,13H,9-12H2,1-2H3.
What are the key properties of (3,4-dimethylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
(3,4-dimethylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 403.46 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 7921491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).