[4-[[2-[2-(4-aminophenyl)ethyl]-4-hydroxy-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-5-tert-butyl-2-methylphenyl] 4-methylpiperazine-1-sulfonate

C32H45N3O6S2 — CID 54689055

IUPAC[4-[[2-[2-(4-aminophenyl)ethyl]-4-hydroxy-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-5-tert-butyl-2-methylphenyl] 4-methylpiperazine-1-sulfonate
SMILESCc1cc(SC2=C(O)CC(CCc3ccc(N)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)N1CCN(C)CC1
InChIInChI=1S/C32H45N3O6S2/c1-21(2)32(13-12-23-8-10-24(33)11-9-23)20-26(36)29(30(37)40-32)42-28-18-22(3)27(19-25(28)31(4,5)6)41-43(38,39)35-16-14-34(7)15-17-35/h8-11,18-19,21,36H,12-17,20,33H2,1-7H3
InChIKeyIPQRVQJZZQLYNP-UHFFFAOYSA-N
MW631.86 g/mol
LogP5.58
Rot. Bonds9

About [4-[[2-[2-(4-aminophenyl)ethyl]-4-hydroxy-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-5-tert-butyl-2-methylphenyl] 4-methylpiperazine-1-sulfonate

[4-[[2-[2-(4-aminophenyl)ethyl]-4-hydroxy-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-5-tert-butyl-2-methylphenyl] 4-methylpiperazine-1-sulfonate (PubChem CID 54689055) has the molecular formula C32H45N3O6S2 and a molecular weight of 631.86 g/mol. Its IUPAC name is [4-[[2-[2-(4-aminophenyl)ethyl]-4-hydroxy-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-5-tert-butyl-2-methylphenyl] 4-methylpiperazine-1-sulfonate.

Molecular Properties

Compound Name[4-[[2-[2-(4-aminophenyl)ethyl]-4-hydroxy-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-5-tert-butyl-2-methylphenyl] 4-methylpiperazine-1-sulfonate
PubChem CID54689055
Molecular FormulaC32H45N3O6S2
Molecular Weight631.86 g/mol
Exact Mass631.27
IUPAC Name[4-[[2-[2-(4-aminophenyl)ethyl]-4-hydroxy-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-5-tert-butyl-2-methylphenyl] 4-methylpiperazine-1-sulfonate
SMILESCc1cc(SC2=C(O)CC(CCc3ccc(N)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)N1CCN(C)CC1
InChIInChI=1S/C32H45N3O6S2/c1-21(2)32(13-12-23-8-10-24(33)11-9-23)20-26(36)29(30(37)40-32)42-28-18-22(3)27(19-25(28)31(4,5)6)41-43(38,39)35-16-14-34(7)15-17-35/h8-11,18-19,21,36H,12-17,20,33H2,1-7H3
InChIKeyIPQRVQJZZQLYNP-UHFFFAOYSA-N
XLogP5.58
TPSA122.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.86
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[2-[2-(4-aminophenyl)ethyl]-4-hydroxy-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-5-tert-butyl-2-methylphenyl] 4-methylpiperazine-1-sulfonate?
The IUPAC name of [4-[[2-[2-(4-aminophenyl)ethyl]-4-hydroxy-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-5-tert-butyl-2-methylphenyl] 4-methylpiperazine-1-sulfonate (CID 54689055) is [4-[[2-[2-(4-aminophenyl)ethyl]-4-hydroxy-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-5-tert-butyl-2-methylphenyl] 4-methylpiperazine-1-sulfonate.
What is the SMILES notation for [4-[[2-[2-(4-aminophenyl)ethyl]-4-hydroxy-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-5-tert-butyl-2-methylphenyl] 4-methylpiperazine-1-sulfonate?
The canonical SMILES for [4-[[2-[2-(4-aminophenyl)ethyl]-4-hydroxy-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-5-tert-butyl-2-methylphenyl] 4-methylpiperazine-1-sulfonate is Cc1cc(SC2=C(O)CC(CCc3ccc(N)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)N1CCN(C)CC1.
What is the InChIKey of [4-[[2-[2-(4-aminophenyl)ethyl]-4-hydroxy-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-5-tert-butyl-2-methylphenyl] 4-methylpiperazine-1-sulfonate?
The InChIKey is IPQRVQJZZQLYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N3O6S2/c1-21(2)32(13-12-23-8-10-24(33)11-9-23)20-26(36)29(30(37)40-32)42-28-18-22(3)27(19-25(28)31(4,5)6)41-43(38,39)35-16-14-34(7)15-17-35/h8-11,18-19,21,36H,12-17,20,33H2,1-7H3.
What are the key properties of [4-[[2-[2-(4-aminophenyl)ethyl]-4-hydroxy-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-5-tert-butyl-2-methylphenyl] 4-methylpiperazine-1-sulfonate?
[4-[[2-[2-(4-aminophenyl)ethyl]-4-hydroxy-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-5-tert-butyl-2-methylphenyl] 4-methylpiperazine-1-sulfonate has a molecular weight of 631.86 g/mol, XLogP of 5.58, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[2-(4-aminophenyl)ethyl]-4-hydroxy-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-5-tert-butyl-2-methylphenyl] 4-methylpiperazine-1-sulfonate is sourced from PubChem (CID 54689055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).