(2,5-dimethylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone

C19H21N3O5S — CID 8924609

IUPAC(2,5-dimethylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1ccc(C)c(C(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C19H21N3O5S/c1-14-7-8-15(2)16(13-14)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
InChIKeyKMRHSAQVSYBGLP-UHFFFAOYSA-N
MW403.46 g/mol
LogP2.36
Rot. Bonds4

About (2,5-dimethylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone

(2,5-dimethylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 8924609) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is (2,5-dimethylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(2,5-dimethylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID8924609
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC Name(2,5-dimethylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1ccc(C)c(C(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C19H21N3O5S/c1-14-7-8-15(2)16(13-14)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
InChIKeyKMRHSAQVSYBGLP-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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Related Compounds

(2-chloro-4,5-difluorophenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 42993433
(4-chloro-2-nitrophenyl)-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 27231446
(5-methylfuran-2-yl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 2551564
[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 8925286
(2-chloro-3-pyridinyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 9496520
[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-(2,5-dimethylphenyl)methanone
CID 9094624
(2,5-dimethylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 47122985
(E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
CID 26867470
[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone
CID 55755643
[(1S,2S)-2-methylcyclopropyl]-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 9496530
(E)-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(2,4,5-trimethylphenyl)prop-2-en-1-one
CID 38909695
cyclopropyl-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26947408

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (2,5-dimethylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone (CID 8924609) is (2,5-dimethylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (2,5-dimethylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (2,5-dimethylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone is Cc1ccc(C)c(C(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)c1.
What is the InChIKey of (2,5-dimethylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is KMRHSAQVSYBGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S/c1-14-7-8-15(2)16(13-14)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 (2,5-dimethylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
(2,5-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 (2,5-dimethylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 8924609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).