1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-(5-phenylfuran-2-yl)propan-1-one

C24H25N3O6S — CID 38117056

IUPAC1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-(5-phenylfuran-2-yl)propan-1-one
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)CCc2ccc(-c3ccccc3)o2)CC1
InChIInChI=1S/C24H25N3O6S/c1-18-7-8-20(27(29)30)17-23(18)34(31,32)26-15-13-25(14-16-26)24(28)12-10-21-9-11-22(33-21)19-5-3-2-4-6-19/h2-9,11,17H,10,12-16H2,1H3
InChIKeyLPVWWCAPRWRKMM-UHFFFAOYSA-N
MW483.55 g/mol
LogP3.63
Rot. Bonds7

About 1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-(5-phenylfuran-2-yl)propan-1-one

1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-(5-phenylfuran-2-yl)propan-1-one (PubChem CID 38117056) has the molecular formula C24H25N3O6S and a molecular weight of 483.55 g/mol. Its IUPAC name is 1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-(5-phenylfuran-2-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-(5-phenylfuran-2-yl)propan-1-one
PubChem CID38117056
Molecular FormulaC24H25N3O6S
Molecular Weight483.55 g/mol
Exact Mass483.15
IUPAC Name1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-(5-phenylfuran-2-yl)propan-1-one
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)CCc2ccc(-c3ccccc3)o2)CC1
InChIInChI=1S/C24H25N3O6S/c1-18-7-8-20(27(29)30)17-23(18)34(31,32)26-15-13-25(14-16-26)24(28)12-10-21-9-11-22(33-21)19-5-3-2-4-6-19/h2-9,11,17H,10,12-16H2,1H3
InChIKeyLPVWWCAPRWRKMM-UHFFFAOYSA-N
XLogP3.63
TPSA113.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 53.63
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-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-(5-phenyl-1,3-oxazol-2-yl)propan-1-one
CID 43054208
3-(1H-indol-3-yl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 26868373
1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one
CID 43009358
2-(2-fluorophenyl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26203624
4-amino-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]pentan-1-one;hydrochloride
CID 120558885
2,2-dimethyl-N-[3-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]propanamide
CID 38118084
2-(N-ethylanilino)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 55437581
1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylprop-2-en-1-one
CID 78780076
1-[2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-nitropyridin-2-one
CID 55402210
1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 26868406
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-(5-phenylfuran-2-yl)propan-1-one?
The IUPAC name of 1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-(5-phenylfuran-2-yl)propan-1-one (CID 38117056) is 1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-(5-phenylfuran-2-yl)propan-1-one.
What is the SMILES notation for 1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-(5-phenylfuran-2-yl)propan-1-one?
The canonical SMILES for 1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-(5-phenylfuran-2-yl)propan-1-one is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)CCc2ccc(-c3ccccc3)o2)CC1.
What is the InChIKey of 1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-(5-phenylfuran-2-yl)propan-1-one?
The InChIKey is LPVWWCAPRWRKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O6S/c1-18-7-8-20(27(29)30)17-23(18)34(31,32)26-15-13-25(14-16-26)24(28)12-10-21-9-11-22(33-21)19-5-3-2-4-6-19/h2-9,11,17H,10,12-16H2,1H3.
What are the key properties of 1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-(5-phenylfuran-2-yl)propan-1-one?
1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-(5-phenylfuran-2-yl)propan-1-one has a molecular weight of 483.55 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-(5-phenylfuran-2-yl)propan-1-one is sourced from PubChem (CID 38117056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).