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

C31H37NO6S3 — CID 54688046

IUPACN-[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]thiophene-2-sulfonamide
SMILESCc1cc(SC2=C(O)CC(CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1cccs1
InChIInChI=1S/C31H37NO6S3/c1-19(2)31(14-13-21-9-11-22(33)12-10-21)18-25(34)28(29(35)38-31)40-26-16-20(3)24(17-23(26)30(4,5)6)32-41(36,37)27-8-7-15-39-27/h7-12,15-17,19,32-34H,13-14,18H2,1-6H3
InChIKeyJBQFAXXCPPXTAX-UHFFFAOYSA-N
MW615.84 g/mol
LogP7.70
Rot. Bonds9

About N-[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]thiophene-2-sulfonamide

N-[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]thiophene-2-sulfonamide (PubChem CID 54688046) has the molecular formula C31H37NO6S3 and a molecular weight of 615.84 g/mol. Its IUPAC name is N-[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]thiophene-2-sulfonamide
PubChem CID54688046
Molecular FormulaC31H37NO6S3
Molecular Weight615.84 g/mol
Exact Mass615.18
IUPAC NameN-[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]thiophene-2-sulfonamide
SMILESCc1cc(SC2=C(O)CC(CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1cccs1
InChIInChI=1S/C31H37NO6S3/c1-19(2)31(14-13-21-9-11-22(33)12-10-21)18-25(34)28(29(35)38-31)40-26-16-20(3)24(17-23(26)30(4,5)6)32-41(36,37)27-8-7-15-39-27/h7-12,15-17,19,32-34H,13-14,18H2,1-6H3
InChIKeyJBQFAXXCPPXTAX-UHFFFAOYSA-N
XLogP7.70
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.84
LogP ≤ 57.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]thiophene-2-sulfonamide?
The IUPAC name of N-[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]thiophene-2-sulfonamide (CID 54688046) is N-[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]thiophene-2-sulfonamide is Cc1cc(SC2=C(O)CC(CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1cccs1.
What is the InChIKey of N-[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]thiophene-2-sulfonamide?
The InChIKey is JBQFAXXCPPXTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37NO6S3/c1-19(2)31(14-13-21-9-11-22(33)12-10-21)18-25(34)28(29(35)38-31)40-26-16-20(3)24(17-23(26)30(4,5)6)32-41(36,37)27-8-7-15-39-27/h7-12,15-17,19,32-34H,13-14,18H2,1-6H3.
What are the key properties of N-[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]thiophene-2-sulfonamide?
N-[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]thiophene-2-sulfonamide has a molecular weight of 615.84 g/mol, XLogP of 7.70, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]thiophene-2-sulfonamide is sourced from PubChem (CID 54688046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).