1-acetyl-4-[3-[(4-methoxycarbonylphenyl)methyl-sulfinoamino]-1-phenylpropyl]piperazine

C24H31N3O5S — CID 175127060

IUPAC1-acetyl-4-[3-[(4-methoxycarbonylphenyl)methyl-sulfinoamino]-1-phenylpropyl]piperazine
SMILESCOC(=O)c1ccc(CN(CCC(c2ccccc2)N2CCN(C(C)=O)CC2)S(=O)O)cc1
InChIInChI=1S/C24H31N3O5S/c1-19(28)25-14-16-26(17-15-25)23(21-6-4-3-5-7-21)12-13-27(33(30)31)18-20-8-10-22(11-9-20)24(29)32-2/h3-11,23H,12-18H2,1-2H3,(H,30,31)
InChIKeyUPUXSNAIHRBUMV-UHFFFAOYSA-N
MW473.60 g/mol
LogP2.71
Rot. Bonds9

About 1-acetyl-4-[3-[(4-methoxycarbonylphenyl)methyl-sulfinoamino]-1-phenylpropyl]piperazine

1-acetyl-4-[3-[(4-methoxycarbonylphenyl)methyl-sulfinoamino]-1-phenylpropyl]piperazine (PubChem CID 175127060) has the molecular formula C24H31N3O5S and a molecular weight of 473.60 g/mol. Its IUPAC name is 1-acetyl-4-[3-[(4-methoxycarbonylphenyl)methyl-sulfinoamino]-1-phenylpropyl]piperazine.

Molecular Properties

Compound Name1-acetyl-4-[3-[(4-methoxycarbonylphenyl)methyl-sulfinoamino]-1-phenylpropyl]piperazine
PubChem CID175127060
Molecular FormulaC24H31N3O5S
Molecular Weight473.60 g/mol
Exact Mass473.20
IUPAC Name1-acetyl-4-[3-[(4-methoxycarbonylphenyl)methyl-sulfinoamino]-1-phenylpropyl]piperazine
SMILESCOC(=O)c1ccc(CN(CCC(c2ccccc2)N2CCN(C(C)=O)CC2)S(=O)O)cc1
InChIInChI=1S/C24H31N3O5S/c1-19(28)25-14-16-26(17-15-25)23(21-6-4-3-5-7-21)12-13-27(33(30)31)18-20-8-10-22(11-9-20)24(29)32-2/h3-11,23H,12-18H2,1-2H3,(H,30,31)
InChIKeyUPUXSNAIHRBUMV-UHFFFAOYSA-N
XLogP2.71
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-acetyl-4-[3-[(4-methoxycarbonylphenyl)methyl-sulfinoamino]-1-phenylpropyl]piperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-4-[3-[(4-methoxycarbonylphenyl)methyl-sulfinoamino]-1-phenylpropyl]piperazine?
The IUPAC name of 1-acetyl-4-[3-[(4-methoxycarbonylphenyl)methyl-sulfinoamino]-1-phenylpropyl]piperazine (CID 175127060) is 1-acetyl-4-[3-[(4-methoxycarbonylphenyl)methyl-sulfinoamino]-1-phenylpropyl]piperazine.
What is the SMILES notation for 1-acetyl-4-[3-[(4-methoxycarbonylphenyl)methyl-sulfinoamino]-1-phenylpropyl]piperazine?
The canonical SMILES for 1-acetyl-4-[3-[(4-methoxycarbonylphenyl)methyl-sulfinoamino]-1-phenylpropyl]piperazine is COC(=O)c1ccc(CN(CCC(c2ccccc2)N2CCN(C(C)=O)CC2)S(=O)O)cc1.
What is the InChIKey of 1-acetyl-4-[3-[(4-methoxycarbonylphenyl)methyl-sulfinoamino]-1-phenylpropyl]piperazine?
The InChIKey is UPUXSNAIHRBUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5S/c1-19(28)25-14-16-26(17-15-25)23(21-6-4-3-5-7-21)12-13-27(33(30)31)18-20-8-10-22(11-9-20)24(29)32-2/h3-11,23H,12-18H2,1-2H3,(H,30,31).
What are the key properties of 1-acetyl-4-[3-[(4-methoxycarbonylphenyl)methyl-sulfinoamino]-1-phenylpropyl]piperazine?
1-acetyl-4-[3-[(4-methoxycarbonylphenyl)methyl-sulfinoamino]-1-phenylpropyl]piperazine has a molecular weight of 473.60 g/mol, XLogP of 2.71, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-4-[3-[(4-methoxycarbonylphenyl)methyl-sulfinoamino]-1-phenylpropyl]piperazine is sourced from PubChem (CID 175127060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).