[4-(benzenesulfonyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone

C17H16N4O7S — CID 19132990

IUPAC[4-(benzenesulfonyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
SMILESO=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C17H16N4O7S/c22-17(13-10-14(20(23)24)12-15(11-13)21(25)26)18-6-8-19(9-7-18)29(27,28)16-4-2-1-3-5-16/h1-5,10-12H,6-9H2
InChIKeyRTXPIMWOFGQMBK-UHFFFAOYSA-N
MW420.40 g/mol
LogP1.65
Rot. Bonds5

About [4-(benzenesulfonyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone

[4-(benzenesulfonyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone (PubChem CID 19132990) has the molecular formula C17H16N4O7S and a molecular weight of 420.40 g/mol. Its IUPAC name is [4-(benzenesulfonyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone.

Molecular Properties

Compound Name[4-(benzenesulfonyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
PubChem CID19132990
Molecular FormulaC17H16N4O7S
Molecular Weight420.40 g/mol
Exact Mass420.07
IUPAC Name[4-(benzenesulfonyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
SMILESO=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C17H16N4O7S/c22-17(13-10-14(20(23)24)12-15(11-13)21(25)26)18-6-8-19(9-7-18)29(27,28)16-4-2-1-3-5-16/h1-5,10-12H,6-9H2
InChIKeyRTXPIMWOFGQMBK-UHFFFAOYSA-N
XLogP1.65
TPSA143.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.40
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[4-(3,5-dinitrobenzoyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 554389
N,N-dimethyl-3-[4-(4-nitrophenyl)sulfonylpiperazine-1-carbonyl]benzenesulfonamide
CID 26867736
[4-(benzenesulfonyl)piperazin-1-yl]-[4-(methylamino)-3-nitrophenyl]methanone
CID 9161199
[4-(benzenesulfonyl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
CID 25161986
[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(3-nitrophenyl)methanone
CID 16797272
[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-(3-nitrophenyl)methanone
CID 4828680
[4-(benzenesulfonyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 7535276
[4-(benzenesulfonyl)piperazin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 9495959
(3,5-dinitrophenyl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 26293291
(4-tert-butylphenyl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26868082
(3-methyl-4-nitrophenyl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26867766
(3-hydroxy-4-nitrophenyl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 18277749

Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone?
The IUPAC name of [4-(benzenesulfonyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone (CID 19132990) is [4-(benzenesulfonyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone.
What is the SMILES notation for [4-(benzenesulfonyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone?
The canonical SMILES for [4-(benzenesulfonyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone is O=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of [4-(benzenesulfonyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone?
The InChIKey is RTXPIMWOFGQMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O7S/c22-17(13-10-14(20(23)24)12-15(11-13)21(25)26)18-6-8-19(9-7-18)29(27,28)16-4-2-1-3-5-16/h1-5,10-12H,6-9H2.
What are the key properties of [4-(benzenesulfonyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone?
[4-(benzenesulfonyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone has a molecular weight of 420.40 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone is sourced from PubChem (CID 19132990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).