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

C19H20N4O7S2 — CID 26868406

IUPAC1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)CSc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H20N4O7S2/c1-14-2-3-16(23(27)28)12-18(14)32(29,30)21-10-8-20(9-11-21)19(24)13-31-17-6-4-15(5-7-17)22(25)26/h2-7,12H,8-11,13H2,1H3
InChIKeyIPDZDHBRVYQYEP-UHFFFAOYSA-N
MW480.52 g/mol
LogP2.44
Rot. Bonds7

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

1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone (PubChem CID 26868406) has the molecular formula C19H20N4O7S2 and a molecular weight of 480.52 g/mol. Its IUPAC name is 1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone.

Molecular Properties

Compound Name1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
PubChem CID26868406
Molecular FormulaC19H20N4O7S2
Molecular Weight480.52 g/mol
Exact Mass480.08
IUPAC Name1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)CSc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H20N4O7S2/c1-14-2-3-16(23(27)28)12-18(14)32(29,30)21-10-8-20(9-11-21)19(24)13-31-17-6-4-15(5-7-17)22(25)26/h2-7,12H,8-11,13H2,1H3
InChIKeyIPDZDHBRVYQYEP-UHFFFAOYSA-N
XLogP2.44
TPSA143.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-ethoxy-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9496358
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
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-(2-fluorophenyl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26203624
1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 38085460
[(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
N,N-diethyl-4-[2-(4-nitrophenyl)sulfanylacetyl]piperazine-1-sulfonamide
CID 55526803
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 24635451
2-(4-bromophenoxy)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26203630

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone?
The IUPAC name of 1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone (CID 26868406) is 1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone.
What is the SMILES notation for 1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone?
The canonical SMILES for 1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)CSc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone?
The InChIKey is IPDZDHBRVYQYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O7S2/c1-14-2-3-16(23(27)28)12-18(14)32(29,30)21-10-8-20(9-11-21)19(24)13-31-17-6-4-15(5-7-17)22(25)26/h2-7,12H,8-11,13H2,1H3.
What are the key properties of 1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone?
1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone has a molecular weight of 480.52 g/mol, XLogP of 2.44, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone is sourced from PubChem (CID 26868406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).