4-[[4-[(4-phenylpiperazin-1-yl)methyl]benzoyl]amino]benzenesulfinic acid

C24H25N3O3S — CID 144711516

IUPAC4-[[4-[(4-phenylpiperazin-1-yl)methyl]benzoyl]amino]benzenesulfinic acid
SMILESO=C(Nc1ccc(S(=O)O)cc1)c1ccc(CN2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C24H25N3O3S/c28-24(25-21-10-12-23(13-11-21)31(29)30)20-8-6-19(7-9-20)18-26-14-16-27(17-15-26)22-4-2-1-3-5-22/h1-13H,14-18H2,(H,25,28)(H,29,30)
InChIKeyTYCSCIVVEOQWIB-UHFFFAOYSA-N
MW435.55 g/mol
LogP3.84
Rot. Bonds6

About 4-[[4-[(4-phenylpiperazin-1-yl)methyl]benzoyl]amino]benzenesulfinic acid

4-[[4-[(4-phenylpiperazin-1-yl)methyl]benzoyl]amino]benzenesulfinic acid (PubChem CID 144711516) has the molecular formula C24H25N3O3S and a molecular weight of 435.55 g/mol. Its IUPAC name is 4-[[4-[(4-phenylpiperazin-1-yl)methyl]benzoyl]amino]benzenesulfinic acid.

Molecular Properties

Compound Name4-[[4-[(4-phenylpiperazin-1-yl)methyl]benzoyl]amino]benzenesulfinic acid
PubChem CID144711516
Molecular FormulaC24H25N3O3S
Molecular Weight435.55 g/mol
Exact Mass435.16
IUPAC Name4-[[4-[(4-phenylpiperazin-1-yl)methyl]benzoyl]amino]benzenesulfinic acid
SMILESO=C(Nc1ccc(S(=O)O)cc1)c1ccc(CN2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C24H25N3O3S/c28-24(25-21-10-12-23(13-11-21)31(29)30)20-8-6-19(7-9-20)18-26-14-16-27(17-15-26)22-4-2-1-3-5-22/h1-13H,14-18H2,(H,25,28)(H,29,30)
InChIKeyTYCSCIVVEOQWIB-UHFFFAOYSA-N
XLogP3.84
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-dimethoxyphenyl)-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 1363715
N-methyl-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 1364206
4-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-N-phenylbenzamide
CID 78898629
4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-N-(4-methylphenyl)benzamide
CID 42850972
4-(azepan-1-ylmethyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 53278710
4-[[4-(2-anilino-2-oxoethyl)piperazin-1-yl]methyl]-N-phenylbenzamide
CID 31694826
N-[4-(4-benzylpiperazin-1-yl)phenyl]-3,4-diethoxybenzamide
CID 42313246
N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-(phenylcarbamoylamino)benzamide
CID 60510762
N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-chloro-3-methylsulfonylbenzamide
CID 30499426
N-[4-(4-benzylpiperazin-1-yl)phenyl]-3,5-dimethoxybenzamide
CID 1394950
N-[(2R)-butan-2-yl]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 1362793
N-[4-(4-ethylpiperazin-1-yl)phenyl]benzamide
CID 3837739

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-phenylpiperazin-1-yl)methyl]benzoyl]amino]benzenesulfinic acid?
The IUPAC name of 4-[[4-[(4-phenylpiperazin-1-yl)methyl]benzoyl]amino]benzenesulfinic acid (CID 144711516) is 4-[[4-[(4-phenylpiperazin-1-yl)methyl]benzoyl]amino]benzenesulfinic acid.
What is the SMILES notation for 4-[[4-[(4-phenylpiperazin-1-yl)methyl]benzoyl]amino]benzenesulfinic acid?
The canonical SMILES for 4-[[4-[(4-phenylpiperazin-1-yl)methyl]benzoyl]amino]benzenesulfinic acid is O=C(Nc1ccc(S(=O)O)cc1)c1ccc(CN2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of 4-[[4-[(4-phenylpiperazin-1-yl)methyl]benzoyl]amino]benzenesulfinic acid?
The InChIKey is TYCSCIVVEOQWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3S/c28-24(25-21-10-12-23(13-11-21)31(29)30)20-8-6-19(7-9-20)18-26-14-16-27(17-15-26)22-4-2-1-3-5-22/h1-13H,14-18H2,(H,25,28)(H,29,30).
What are the key properties of 4-[[4-[(4-phenylpiperazin-1-yl)methyl]benzoyl]amino]benzenesulfinic acid?
4-[[4-[(4-phenylpiperazin-1-yl)methyl]benzoyl]amino]benzenesulfinic acid has a molecular weight of 435.55 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-phenylpiperazin-1-yl)methyl]benzoyl]amino]benzenesulfinic acid is sourced from PubChem (CID 144711516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).