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'}

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Related Compounds

1-[3-[(4-methoxycarbonylphenyl)methyl-sulfinoamino]-1-phenylpropyl]pyrrolidine
CID 175126809
1-[[[3-(dimethylamino)-3-phenylpropyl]-sulfinoamino]methyl]-4-methoxycarbonylbenzene
CID 174898521
1-[2-[(4-methoxycarbonylphenyl)methyl-sulfinatoamino]-1-phenylethyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine
CID 126506875
methyl 4-[3-[[(1S)-1-phenylethyl]amino]butyl]benzoate
CID 22823575
methyl 4-[(N-(4-acetyl-1,4-diazepane-1-carbonyl)anilino)methyl]benzoate;methyl 4-(anilinomethyl)benzoate
CID 159214517
methyl 4-[(N-(4-ethylpiperazine-1-carbonyl)anilino)methyl]benzoate
CID 134584602
methyl 4-[(4-benzhydrylpiperazin-1-yl)sulfonylmethyl]benzoate
CID 92682652
methyl 4-[(N-piperidin-1-ylsulfonylanilino)methyl]benzoate
CID 159868704
methyl 4-[4-acetyl-2-[benzyl(trifluoromethyl)carbamoyl]piperazin-1-yl]sulfonylbenzoate
CID 91115558
4-(hydroxymethyl)-1-[2-[2-[(4-methoxycarbonylphenyl)methyl-sulfinatoamino]ethyl]phenyl]piperidine
CID 126506044
methyl 4-[4-[(4-methylphenyl)-phenylmethyl]piperazine-1-carbonyl]benzoate
CID 46100480
4-[(4-acetylpiperazin-1-yl)-phenylmethyl]-N,N-diethylbenzamide
CID 10691980

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).