1-(4-benzhydrylpiperazin-1-yl)-2-(2-nitrophenyl)sulfanylethanone

C25H25N3O3S — CID 4845487

IUPAC1-(4-benzhydrylpiperazin-1-yl)-2-(2-nitrophenyl)sulfanylethanone
SMILESO=C(CSc1ccccc1[N+](=O)[O-])N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C25H25N3O3S/c29-24(19-32-23-14-8-7-13-22(23)28(30)31)26-15-17-27(18-16-26)25(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,25H,15-19H2
InChIKeyBYPDLFNUDGEONQ-UHFFFAOYSA-N
MW447.56 g/mol
LogP4.62
Rot. Bonds7

About 1-(4-benzhydrylpiperazin-1-yl)-2-(2-nitrophenyl)sulfanylethanone

1-(4-benzhydrylpiperazin-1-yl)-2-(2-nitrophenyl)sulfanylethanone (PubChem CID 4845487) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperazin-1-yl)-2-(2-nitrophenyl)sulfanylethanone.

Molecular Properties

Compound Name1-(4-benzhydrylpiperazin-1-yl)-2-(2-nitrophenyl)sulfanylethanone
PubChem CID4845487
Molecular FormulaC25H25N3O3S
Molecular Weight447.56 g/mol
Exact Mass447.16
IUPAC Name1-(4-benzhydrylpiperazin-1-yl)-2-(2-nitrophenyl)sulfanylethanone
SMILESO=C(CSc1ccccc1[N+](=O)[O-])N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C25H25N3O3S/c29-24(19-32-23-14-8-7-13-22(23)28(30)31)26-15-17-27(18-16-26)25(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,25H,15-19H2
InChIKeyBYPDLFNUDGEONQ-UHFFFAOYSA-N
XLogP4.62
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-nitrophenyl)piperazin-1-yl]-2-(2-nitrophenyl)sulfanylethanone
CID 9161002
1-(4-benzhydrylpiperazin-1-yl)-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]ethanone
CID 17253433
1-(4-benzhydrylpiperazin-1-yl)-2-bromoethanone
CID 86008397
1-(4-benzhydrylpiperazin-1-yl)-3-phenylpropan-1-one
CID 2849742
1-(4-benzhydrylpiperazin-1-yl)-3,3-diphenylpropan-1-one;hydrochloride
CID 119057587
2-amino-1-(4-benzhydrylpiperazin-1-yl)ethanone;dihydrochloride
CID 119826687
1-(2-nitrophenyl)sulfanylpropan-2-one
CID 822986
1-(4-benzhydrylpiperazin-1-yl)-4,4-diphenylbutan-1-one
CID 11842614
1-(4-benzhydrylpiperazin-1-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2198213
bis(4-benzhydrylpiperazin-1-yl)methanone
CID 17170426
1-(4-benzhydrylpiperazin-1-yl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone
CID 27027721
1-(4-benzhydrylpiperazin-1-yl)-3,3-dimethylbutan-1-one
CID 52894453

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-2-(2-nitrophenyl)sulfanylethanone?
The IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-2-(2-nitrophenyl)sulfanylethanone (CID 4845487) is 1-(4-benzhydrylpiperazin-1-yl)-2-(2-nitrophenyl)sulfanylethanone.
What is the SMILES notation for 1-(4-benzhydrylpiperazin-1-yl)-2-(2-nitrophenyl)sulfanylethanone?
The canonical SMILES for 1-(4-benzhydrylpiperazin-1-yl)-2-(2-nitrophenyl)sulfanylethanone is O=C(CSc1ccccc1[N+](=O)[O-])N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-(4-benzhydrylpiperazin-1-yl)-2-(2-nitrophenyl)sulfanylethanone?
The InChIKey is BYPDLFNUDGEONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S/c29-24(19-32-23-14-8-7-13-22(23)28(30)31)26-15-17-27(18-16-26)25(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,25H,15-19H2.
What are the key properties of 1-(4-benzhydrylpiperazin-1-yl)-2-(2-nitrophenyl)sulfanylethanone?
1-(4-benzhydrylpiperazin-1-yl)-2-(2-nitrophenyl)sulfanylethanone has a molecular weight of 447.56 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzhydrylpiperazin-1-yl)-2-(2-nitrophenyl)sulfanylethanone is sourced from PubChem (CID 4845487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).