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

C31H37NO5S3 — CID 54688466

IUPACN-[5-tert-butyl-4-[[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]thiophene-2-sulfonamide
SMILESCc1cc(SC2=C(O)CC(CCc3ccccc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1cccs1
InChIInChI=1S/C31H37NO5S3/c1-20(2)31(15-14-22-11-8-7-9-12-22)19-25(33)28(29(34)37-31)39-26-17-21(3)24(18-23(26)30(4,5)6)32-40(35,36)27-13-10-16-38-27/h7-13,16-18,20,32-33H,14-15,19H2,1-6H3
InChIKeyIXBODQQWUIBQPX-UHFFFAOYSA-N
MW599.84 g/mol
LogP7.99
Rot. Bonds9

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

N-[5-tert-butyl-4-[[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]thiophene-2-sulfonamide (PubChem CID 54688466) has the molecular formula C31H37NO5S3 and a molecular weight of 599.84 g/mol. Its IUPAC name is N-[5-tert-butyl-4-[[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[5-tert-butyl-4-[[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]thiophene-2-sulfonamide
PubChem CID54688466
Molecular FormulaC31H37NO5S3
Molecular Weight599.84 g/mol
Exact Mass599.18
IUPAC NameN-[5-tert-butyl-4-[[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]thiophene-2-sulfonamide
SMILESCc1cc(SC2=C(O)CC(CCc3ccccc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1cccs1
InChIInChI=1S/C31H37NO5S3/c1-20(2)31(15-14-22-11-8-7-9-12-22)19-25(33)28(29(34)37-31)39-26-17-21(3)24(18-23(26)30(4,5)6)32-40(35,36)27-13-10-16-38-27/h7-13,16-18,20,32-33H,14-15,19H2,1-6H3
InChIKeyIXBODQQWUIBQPX-UHFFFAOYSA-N
XLogP7.99
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.84
LogP ≤ 57.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[5-tert-butyl-4-[[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]thiophene-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-4-[[4-hydroxy-6-oxo-2-(2-phenylethyl)-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-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]thiophene-2-sulfonamide (CID 54688466) is N-[5-tert-butyl-4-[[4-hydroxy-6-oxo-2-(2-phenylethyl)-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-6-oxo-2-(2-phenylethyl)-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-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]thiophene-2-sulfonamide is Cc1cc(SC2=C(O)CC(CCc3ccccc3)(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-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]thiophene-2-sulfonamide?
The InChIKey is IXBODQQWUIBQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37NO5S3/c1-20(2)31(15-14-22-11-8-7-9-12-22)19-25(33)28(29(34)37-31)39-26-17-21(3)24(18-23(26)30(4,5)6)32-40(35,36)27-13-10-16-38-27/h7-13,16-18,20,32-33H,14-15,19H2,1-6H3.
What are the key properties of N-[5-tert-butyl-4-[[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]thiophene-2-sulfonamide?
N-[5-tert-butyl-4-[[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]thiophene-2-sulfonamide has a molecular weight of 599.84 g/mol, XLogP of 7.99, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-4-[[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]thiophene-2-sulfonamide is sourced from PubChem (CID 54688466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).