[4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]phenyl] 3-nitrobenzenesulfonate

C25H25N3O6S — CID 43017390

IUPAC[4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]phenyl] 3-nitrobenzenesulfonate
SMILESCc1ccccc1CN1CCN(C(=O)c2ccc(OS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)CC1
InChIInChI=1S/C25H25N3O6S/c1-19-5-2-3-6-21(19)18-26-13-15-27(16-14-26)25(29)20-9-11-23(12-10-20)34-35(32,33)24-8-4-7-22(17-24)28(30)31/h2-12,17H,13-16,18H2,1H3
InChIKeyPFFAASNSASPEHV-UHFFFAOYSA-N
MW495.56 g/mol
LogP3.63
Rot. Bonds7

About [4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]phenyl] 3-nitrobenzenesulfonate

[4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]phenyl] 3-nitrobenzenesulfonate (PubChem CID 43017390) has the molecular formula C25H25N3O6S and a molecular weight of 495.56 g/mol. Its IUPAC name is [4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]phenyl] 3-nitrobenzenesulfonate.

Molecular Properties

Compound Name[4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]phenyl] 3-nitrobenzenesulfonate
PubChem CID43017390
Molecular FormulaC25H25N3O6S
Molecular Weight495.56 g/mol
Exact Mass495.15
IUPAC Name[4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]phenyl] 3-nitrobenzenesulfonate
SMILESCc1ccccc1CN1CCN(C(=O)c2ccc(OS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)CC1
InChIInChI=1S/C25H25N3O6S/c1-19-5-2-3-6-21(19)18-26-13-15-27(16-14-26)25(29)20-9-11-23(12-10-20)34-35(32,33)24-8-4-7-22(17-24)28(30)31/h2-12,17H,13-16,18H2,1H3
InChIKeyPFFAASNSASPEHV-UHFFFAOYSA-N
XLogP3.63
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 53.63
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-(4-benzoylpiperazine-1-carbonyl)phenyl] 3-nitrobenzenesulfonate
CID 31188132
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 8641686
N,N-diethyl-4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide
CID 30868024
4-(3-nitrophenyl)sulfonyloxybenzoic acid
CID 2384568
[4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]phenyl] 3-nitrobenzenesulfonate
CID 43040230
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-phenylmethanone
CID 780102
1-[(2-methylphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 17367306
N-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3-nitrobenzamide
CID 46654836
methyl 4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzoate
CID 8642324
[4-[methyl(2-pyrrolidin-1-ylethyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 56509611
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-phenylmethanone;oxalic acid
CID 17366470
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanone
CID 19325635

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]phenyl] 3-nitrobenzenesulfonate?
The IUPAC name of [4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]phenyl] 3-nitrobenzenesulfonate (CID 43017390) is [4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]phenyl] 3-nitrobenzenesulfonate.
What is the SMILES notation for [4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]phenyl] 3-nitrobenzenesulfonate?
The canonical SMILES for [4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]phenyl] 3-nitrobenzenesulfonate is Cc1ccccc1CN1CCN(C(=O)c2ccc(OS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)CC1.
What is the InChIKey of [4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]phenyl] 3-nitrobenzenesulfonate?
The InChIKey is PFFAASNSASPEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O6S/c1-19-5-2-3-6-21(19)18-26-13-15-27(16-14-26)25(29)20-9-11-23(12-10-20)34-35(32,33)24-8-4-7-22(17-24)28(30)31/h2-12,17H,13-16,18H2,1H3.
What are the key properties of [4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]phenyl] 3-nitrobenzenesulfonate?
[4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]phenyl] 3-nitrobenzenesulfonate has a molecular weight of 495.56 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]phenyl] 3-nitrobenzenesulfonate is sourced from PubChem (CID 43017390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).