N-[3-[1-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)butyl]phenyl]-1,3-thiazole-4-sulfonamide

C24H26N2O6S2 — CID 70201127

IUPACN-[3-[1-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)butyl]phenyl]-1,3-thiazole-4-sulfonamide
SMILESCCCC(c1cccc(NS(=O)(=O)c2cscn2)c1)c1c(O)c2c(oc1=O)CCCCCC2=O
InChIInChI=1S/C24H26N2O6S2/c1-2-7-17(15-8-6-9-16(12-15)26-34(30,31)20-13-33-14-25-20)21-23(28)22-18(27)10-4-3-5-11-19(22)32-24(21)29/h6,8-9,12-14,17,26,28H,2-5,7,10-11H2,1H3
InChIKeySMAAHGGNPQIFLQ-UHFFFAOYSA-N
MW502.61 g/mol
LogP4.83
Rot. Bonds7

About N-[3-[1-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)butyl]phenyl]-1,3-thiazole-4-sulfonamide

N-[3-[1-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)butyl]phenyl]-1,3-thiazole-4-sulfonamide (PubChem CID 70201127) has the molecular formula C24H26N2O6S2 and a molecular weight of 502.61 g/mol. Its IUPAC name is N-[3-[1-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)butyl]phenyl]-1,3-thiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[3-[1-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)butyl]phenyl]-1,3-thiazole-4-sulfonamide
PubChem CID70201127
Molecular FormulaC24H26N2O6S2
Molecular Weight502.61 g/mol
Exact Mass502.12
IUPAC NameN-[3-[1-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)butyl]phenyl]-1,3-thiazole-4-sulfonamide
SMILESCCCC(c1cccc(NS(=O)(=O)c2cscn2)c1)c1c(O)c2c(oc1=O)CCCCCC2=O
InChIInChI=1S/C24H26N2O6S2/c1-2-7-17(15-8-6-9-16(12-15)26-34(30,31)20-13-33-14-25-20)21-23(28)22-18(27)10-4-3-5-11-19(22)32-24(21)29/h6,8-9,12-14,17,26,28H,2-5,7,10-11H2,1H3
InChIKeySMAAHGGNPQIFLQ-UHFFFAOYSA-N
XLogP4.83
TPSA126.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.61
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[3-[1-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)butyl]phenyl]-1,3-thiazole-4-sulfonamide with MolForge

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Related Compounds

N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]phenyl]pyridine-2-sulfonamide
CID 54691022
3-(benzenesulfonamido)-N-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide
CID 70200888
N-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]-4-methylbenzenesulfonamide
CID 70199804
N-[3-[cyclopropyl-(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-1,3-thiazole-4-sulfonamide
CID 54711542
N-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]-2-phenylethenesulfonamide
CID 70199220
2-chloro-N-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide
CID 70196632
4-hydroxy-3-(1-phenylbutyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one
CID 54688882
3-[bis(2-hydroxyethyl)amino]-N-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide
CID 70199324
3-benzhydryl-4-hydroxy-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-2,5-dione
CID 70199825
N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]phenyl]benzenesulfonamide
CID 70063442
N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-1-methylimidazole-4-sulfonamide
CID 54688967
N-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide
CID 70196364

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)butyl]phenyl]-1,3-thiazole-4-sulfonamide?
The IUPAC name of N-[3-[1-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)butyl]phenyl]-1,3-thiazole-4-sulfonamide (CID 70201127) is N-[3-[1-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)butyl]phenyl]-1,3-thiazole-4-sulfonamide.
What is the SMILES notation for N-[3-[1-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)butyl]phenyl]-1,3-thiazole-4-sulfonamide?
The canonical SMILES for N-[3-[1-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)butyl]phenyl]-1,3-thiazole-4-sulfonamide is CCCC(c1cccc(NS(=O)(=O)c2cscn2)c1)c1c(O)c2c(oc1=O)CCCCCC2=O.
What is the InChIKey of N-[3-[1-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)butyl]phenyl]-1,3-thiazole-4-sulfonamide?
The InChIKey is SMAAHGGNPQIFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O6S2/c1-2-7-17(15-8-6-9-16(12-15)26-34(30,31)20-13-33-14-25-20)21-23(28)22-18(27)10-4-3-5-11-19(22)32-24(21)29/h6,8-9,12-14,17,26,28H,2-5,7,10-11H2,1H3.
What are the key properties of N-[3-[1-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)butyl]phenyl]-1,3-thiazole-4-sulfonamide?
N-[3-[1-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)butyl]phenyl]-1,3-thiazole-4-sulfonamide has a molecular weight of 502.61 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)butyl]phenyl]-1,3-thiazole-4-sulfonamide is sourced from PubChem (CID 70201127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).