[5-(4-methylpiperazine-1-carbonyl)-2-methylsulfonyl-4-nitrophenyl]-phenylmethanone

C20H21N3O6S — CID 174881631

IUPAC[5-(4-methylpiperazine-1-carbonyl)-2-methylsulfonyl-4-nitrophenyl]-phenylmethanone
SMILESCN1CCN(C(=O)c2cc(C(=O)c3ccccc3)c(S(C)(=O)=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H21N3O6S/c1-21-8-10-22(11-9-21)20(25)15-12-16(19(24)14-6-4-3-5-7-14)18(30(2,28)29)13-17(15)23(26)27/h3-7,12-13H,8-11H2,1-2H3
InChIKeyFRKCZCSJGFGSSB-UHFFFAOYSA-N
MW431.47 g/mol
LogP1.62
Rot. Bonds5

About [5-(4-methylpiperazine-1-carbonyl)-2-methylsulfonyl-4-nitrophenyl]-phenylmethanone

[5-(4-methylpiperazine-1-carbonyl)-2-methylsulfonyl-4-nitrophenyl]-phenylmethanone (PubChem CID 174881631) has the molecular formula C20H21N3O6S and a molecular weight of 431.47 g/mol. Its IUPAC name is [5-(4-methylpiperazine-1-carbonyl)-2-methylsulfonyl-4-nitrophenyl]-phenylmethanone.

Molecular Properties

Compound Name[5-(4-methylpiperazine-1-carbonyl)-2-methylsulfonyl-4-nitrophenyl]-phenylmethanone
PubChem CID174881631
Molecular FormulaC20H21N3O6S
Molecular Weight431.47 g/mol
Exact Mass431.12
IUPAC Name[5-(4-methylpiperazine-1-carbonyl)-2-methylsulfonyl-4-nitrophenyl]-phenylmethanone
SMILESCN1CCN(C(=O)c2cc(C(=O)c3ccccc3)c(S(C)(=O)=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H21N3O6S/c1-21-8-10-22(11-9-21)20(25)15-12-16(19(24)14-6-4-3-5-7-14)18(30(2,28)29)13-17(15)23(26)27/h3-7,12-13H,8-11H2,1-2H3
InChIKeyFRKCZCSJGFGSSB-UHFFFAOYSA-N
XLogP1.62
TPSA117.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 51.62
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

3-[5-(4-methylpiperazine-1-carbonyl)-2-methylsulfonyl-4-nitro-N-(3-sulfopropyl)anilino]propane-1-sulfonic acid
CID 90044291
(5-fluoro-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 60875443
[4-(2-methylsulfonylbenzoyl)piperazin-1-yl]-phenylmethanone
CID 31305883
(3,4-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 59139090
[2-(ethylamino)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 115936385
(4-fluoro-5-hydrazinyl-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 62238122
[2-methoxy-5-nitro-4-(piperidine-1-carbonyl)phenyl] benzoate
CID 89044199
[4-(4-fluorophenyl)sulfonyl-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 23876977
ethyl 4-(4-methylpiperazine-1-carbonyl)-2-nitrobenzoate
CID 134117752
(4-methylpiperazin-1-yl)-[3-[4-nitro-3-(2-phenylethyl)phenyl]phenyl]methanone
CID 158529754
[1-(benzenesulfonyl)-5-nitroindol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 10387856
[4-(3-hydroxy-4-nitrobenzoyl)piperazin-1-yl]-phenylmethanone
CID 24545155

Frequently Asked Questions

What is the IUPAC name of [5-(4-methylpiperazine-1-carbonyl)-2-methylsulfonyl-4-nitrophenyl]-phenylmethanone?
The IUPAC name of [5-(4-methylpiperazine-1-carbonyl)-2-methylsulfonyl-4-nitrophenyl]-phenylmethanone (CID 174881631) is [5-(4-methylpiperazine-1-carbonyl)-2-methylsulfonyl-4-nitrophenyl]-phenylmethanone.
What is the SMILES notation for [5-(4-methylpiperazine-1-carbonyl)-2-methylsulfonyl-4-nitrophenyl]-phenylmethanone?
The canonical SMILES for [5-(4-methylpiperazine-1-carbonyl)-2-methylsulfonyl-4-nitrophenyl]-phenylmethanone is CN1CCN(C(=O)c2cc(C(=O)c3ccccc3)c(S(C)(=O)=O)cc2[N+](=O)[O-])CC1.
What is the InChIKey of [5-(4-methylpiperazine-1-carbonyl)-2-methylsulfonyl-4-nitrophenyl]-phenylmethanone?
The InChIKey is FRKCZCSJGFGSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6S/c1-21-8-10-22(11-9-21)20(25)15-12-16(19(24)14-6-4-3-5-7-14)18(30(2,28)29)13-17(15)23(26)27/h3-7,12-13H,8-11H2,1-2H3.
What are the key properties of [5-(4-methylpiperazine-1-carbonyl)-2-methylsulfonyl-4-nitrophenyl]-phenylmethanone?
[5-(4-methylpiperazine-1-carbonyl)-2-methylsulfonyl-4-nitrophenyl]-phenylmethanone has a molecular weight of 431.47 g/mol, XLogP of 1.62, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-methylpiperazine-1-carbonyl)-2-methylsulfonyl-4-nitrophenyl]-phenylmethanone is sourced from PubChem (CID 174881631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).