2-methyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylpropan-1-one

C21H25N3O5S — CID 38118061

IUPAC2-methyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylpropan-1-one
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)C(C)(C)c2ccccc2)CC1
InChIInChI=1S/C21H25N3O5S/c1-16-9-10-18(24(26)27)15-19(16)30(28,29)23-13-11-22(12-14-23)20(25)21(2,3)17-7-5-4-6-8-17/h4-10,15H,11-14H2,1-3H3
InChIKeyMTVWPVJNJVHPCU-UHFFFAOYSA-N
MW431.51 g/mol
LogP2.71
Rot. Bonds5

About 2-methyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylpropan-1-one

2-methyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylpropan-1-one (PubChem CID 38118061) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is 2-methyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylpropan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylpropan-1-one
PubChem CID38118061
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC Name2-methyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylpropan-1-one
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)C(C)(C)c2ccccc2)CC1
InChIInChI=1S/C21H25N3O5S/c1-16-9-10-18(24(26)27)15-19(16)30(28,29)23-13-11-22(12-14-23)20(25)21(2,3)17-7-5-4-6-8-17/h4-10,15H,11-14H2,1-3H3
InChIKeyMTVWPVJNJVHPCU-UHFFFAOYSA-N
XLogP2.71
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 52.71
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-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylpropan-1-one
CID 43007480
1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylprop-2-en-1-one
CID 78780076
(2-bromophenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26868378
[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 38117950
1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one
CID 43009358
1-[2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-nitropyridin-2-one
CID 55402210
3-methyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]but-2-en-1-one
CID 9496361
[(1R,2R)-2-methylcyclopropyl]-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 9496351
2-(2-fluorophenyl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26203624
2-(N-ethylanilino)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 55437581
[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-(3-phenoxyphenyl)methanone
CID 26868415
2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanoic acid
CID 119134402

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylpropan-1-one?
The IUPAC name of 2-methyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylpropan-1-one (CID 38118061) is 2-methyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylpropan-1-one.
What is the SMILES notation for 2-methyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylpropan-1-one?
The canonical SMILES for 2-methyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylpropan-1-one is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)C(C)(C)c2ccccc2)CC1.
What is the InChIKey of 2-methyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylpropan-1-one?
The InChIKey is MTVWPVJNJVHPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-16-9-10-18(24(26)27)15-19(16)30(28,29)23-13-11-22(12-14-23)20(25)21(2,3)17-7-5-4-6-8-17/h4-10,15H,11-14H2,1-3H3.
What are the key properties of 2-methyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylpropan-1-one?
2-methyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylpropan-1-one has a molecular weight of 431.51 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylpropan-1-one is sourced from PubChem (CID 38118061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).