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

C29H40N2O6S2 — CID 54688863

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] N-ethylsulfamate
SMILESCCNS(=O)(=O)Oc1cc(C(C)(C)C)c(SC2=C(O)CC(CCc3ccc(N)cc3)(C(C)C)OC2=O)cc1C
InChIInChI=1S/C29H40N2O6S2/c1-8-31-39(34,35)37-24-16-22(28(5,6)7)25(15-19(24)4)38-26-23(32)17-29(18(2)3,36-27(26)33)14-13-20-9-11-21(30)12-10-20/h9-12,15-16,18,31-32H,8,13-14,17,30H2,1-7H3
InChIKeyVGVWHFMEHOGIPS-UHFFFAOYSA-N
MW576.78 g/mol
LogP5.94
Rot. Bonds10

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] N-ethylsulfamate

[4-[[2-[2-(4-aminophenyl)ethyl]-4-hydroxy-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-5-tert-butyl-2-methylphenyl] N-ethylsulfamate (PubChem CID 54688863) has the molecular formula C29H40N2O6S2 and a molecular weight of 576.78 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] N-ethylsulfamate.

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] N-ethylsulfamate
PubChem CID54688863
Molecular FormulaC29H40N2O6S2
Molecular Weight576.78 g/mol
Exact Mass576.23
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] N-ethylsulfamate
SMILESCCNS(=O)(=O)Oc1cc(C(C)(C)C)c(SC2=C(O)CC(CCc3ccc(N)cc3)(C(C)C)OC2=O)cc1C
InChIInChI=1S/C29H40N2O6S2/c1-8-31-39(34,35)37-24-16-22(28(5,6)7)25(15-19(24)4)38-26-23(32)17-29(18(2)3,36-27(26)33)14-13-20-9-11-21(30)12-10-20/h9-12,15-16,18,31-32H,8,13-14,17,30H2,1-7H3
InChIKeyVGVWHFMEHOGIPS-UHFFFAOYSA-N
XLogP5.94
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.78
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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] N-ethylsulfamate?
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] N-ethylsulfamate (CID 54688863) 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] N-ethylsulfamate.
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] N-ethylsulfamate?
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] N-ethylsulfamate is CCNS(=O)(=O)Oc1cc(C(C)(C)C)c(SC2=C(O)CC(CCc3ccc(N)cc3)(C(C)C)OC2=O)cc1C.
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] N-ethylsulfamate?
The InChIKey is VGVWHFMEHOGIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O6S2/c1-8-31-39(34,35)37-24-16-22(28(5,6)7)25(15-19(24)4)38-26-23(32)17-29(18(2)3,36-27(26)33)14-13-20-9-11-21(30)12-10-20/h9-12,15-16,18,31-32H,8,13-14,17,30H2,1-7H3.
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] N-ethylsulfamate?
[4-[[2-[2-(4-aminophenyl)ethyl]-4-hydroxy-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-5-tert-butyl-2-methylphenyl] N-ethylsulfamate has a molecular weight of 576.78 g/mol, XLogP of 5.94, 10 rotatable bonds, 3 hydrogen bond donors, and 8 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] N-ethylsulfamate is sourced from PubChem (CID 54688863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).