5-[2-tert-butyl-4-(ethylsulfamoylamino)-5-methylphenyl]sulfanyl-4-hydroxy-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-6-one

C29H40N2O5S2 — CID 54685692

IUPAC5-[2-tert-butyl-4-(ethylsulfamoylamino)-5-methylphenyl]sulfanyl-4-hydroxy-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-6-one
SMILESCCNS(=O)(=O)Nc1cc(C(C)(C)C)c(SC2=C(O)CC(CCc3ccccc3)(C(C)C)OC2=O)cc1C
InChIInChI=1S/C29H40N2O5S2/c1-8-30-38(34,35)31-23-17-22(28(5,6)7)25(16-20(23)4)37-26-24(32)18-29(19(2)3,36-27(26)33)15-14-21-12-10-9-11-13-21/h9-13,16-17,19,30-32H,8,14-15,18H2,1-7H3
InChIKeyZQILZILEOFRSNZ-UHFFFAOYSA-N
MW560.78 g/mol
LogP6.39
Rot. Bonds10

About 5-[2-tert-butyl-4-(ethylsulfamoylamino)-5-methylphenyl]sulfanyl-4-hydroxy-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-6-one

5-[2-tert-butyl-4-(ethylsulfamoylamino)-5-methylphenyl]sulfanyl-4-hydroxy-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-6-one (PubChem CID 54685692) has the molecular formula C29H40N2O5S2 and a molecular weight of 560.78 g/mol. Its IUPAC name is 5-[2-tert-butyl-4-(ethylsulfamoylamino)-5-methylphenyl]sulfanyl-4-hydroxy-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-6-one.

Molecular Properties

Compound Name5-[2-tert-butyl-4-(ethylsulfamoylamino)-5-methylphenyl]sulfanyl-4-hydroxy-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-6-one
PubChem CID54685692
Molecular FormulaC29H40N2O5S2
Molecular Weight560.78 g/mol
Exact Mass560.24
IUPAC Name5-[2-tert-butyl-4-(ethylsulfamoylamino)-5-methylphenyl]sulfanyl-4-hydroxy-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-6-one
SMILESCCNS(=O)(=O)Nc1cc(C(C)(C)C)c(SC2=C(O)CC(CCc3ccccc3)(C(C)C)OC2=O)cc1C
InChIInChI=1S/C29H40N2O5S2/c1-8-30-38(34,35)31-23-17-22(28(5,6)7)25(16-20(23)4)37-26-24(32)18-29(19(2)3,36-27(26)33)15-14-21-12-10-9-11-13-21/h9-13,16-17,19,30-32H,8,14-15,18H2,1-7H3
InChIKeyZQILZILEOFRSNZ-UHFFFAOYSA-N
XLogP6.39
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.78
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-tert-butyl-4-(ethylsulfamoylamino)-5-methylphenyl]sulfanyl-4-hydroxy-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-6-one?
The IUPAC name of 5-[2-tert-butyl-4-(ethylsulfamoylamino)-5-methylphenyl]sulfanyl-4-hydroxy-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-6-one (CID 54685692) is 5-[2-tert-butyl-4-(ethylsulfamoylamino)-5-methylphenyl]sulfanyl-4-hydroxy-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-6-one.
What is the SMILES notation for 5-[2-tert-butyl-4-(ethylsulfamoylamino)-5-methylphenyl]sulfanyl-4-hydroxy-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-6-one?
The canonical SMILES for 5-[2-tert-butyl-4-(ethylsulfamoylamino)-5-methylphenyl]sulfanyl-4-hydroxy-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-6-one is CCNS(=O)(=O)Nc1cc(C(C)(C)C)c(SC2=C(O)CC(CCc3ccccc3)(C(C)C)OC2=O)cc1C.
What is the InChIKey of 5-[2-tert-butyl-4-(ethylsulfamoylamino)-5-methylphenyl]sulfanyl-4-hydroxy-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-6-one?
The InChIKey is ZQILZILEOFRSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O5S2/c1-8-30-38(34,35)31-23-17-22(28(5,6)7)25(16-20(23)4)37-26-24(32)18-29(19(2)3,36-27(26)33)15-14-21-12-10-9-11-13-21/h9-13,16-17,19,30-32H,8,14-15,18H2,1-7H3.
What are the key properties of 5-[2-tert-butyl-4-(ethylsulfamoylamino)-5-methylphenyl]sulfanyl-4-hydroxy-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-6-one?
5-[2-tert-butyl-4-(ethylsulfamoylamino)-5-methylphenyl]sulfanyl-4-hydroxy-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-6-one has a molecular weight of 560.78 g/mol, XLogP of 6.39, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-tert-butyl-4-(ethylsulfamoylamino)-5-methylphenyl]sulfanyl-4-hydroxy-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-6-one is sourced from PubChem (CID 54685692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).