N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]phenyl]-1-methylimidazole-4-sulfonamide

C25H31N3O5S — CID 54688014

IUPACN-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]phenyl]-1-methylimidazole-4-sulfonamide
SMILESCCCC(c1cccc(NS(=O)(=O)c2cn(C)cn2)c1)c1c(O)c2c(oc1=O)CCCCCC2
InChIInChI=1S/C25H31N3O5S/c1-3-9-19(23-24(29)20-12-6-4-5-7-13-21(20)33-25(23)30)17-10-8-11-18(14-17)27-34(31,32)22-15-28(2)16-26-22/h8,10-11,14-16,19,27,29H,3-7,9,12-13H2,1-2H3
InChIKeyZCSGMVSDPDUOEO-UHFFFAOYSA-N
MW485.61 g/mol
LogP4.47
Rot. Bonds7

About N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]phenyl]-1-methylimidazole-4-sulfonamide

N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]phenyl]-1-methylimidazole-4-sulfonamide (PubChem CID 54688014) has the molecular formula C25H31N3O5S and a molecular weight of 485.61 g/mol. Its IUPAC name is N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]phenyl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]phenyl]-1-methylimidazole-4-sulfonamide
PubChem CID54688014
Molecular FormulaC25H31N3O5S
Molecular Weight485.61 g/mol
Exact Mass485.20
IUPAC NameN-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]phenyl]-1-methylimidazole-4-sulfonamide
SMILESCCCC(c1cccc(NS(=O)(=O)c2cn(C)cn2)c1)c1c(O)c2c(oc1=O)CCCCCC2
InChIInChI=1S/C25H31N3O5S/c1-3-9-19(23-24(29)20-12-6-4-5-7-13-21(20)33-25(23)30)17-10-8-11-18(14-17)27-34(31,32)22-15-28(2)16-26-22/h8,10-11,14-16,19,27,29H,3-7,9,12-13H2,1-2H3
InChIKeyZCSGMVSDPDUOEO-UHFFFAOYSA-N
XLogP4.47
TPSA114.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]phenyl]-1-methylimidazole-4-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]phenyl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]phenyl]-1-methylimidazole-4-sulfonamide (CID 54688014) is N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]phenyl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]phenyl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]phenyl]-1-methylimidazole-4-sulfonamide is CCCC(c1cccc(NS(=O)(=O)c2cn(C)cn2)c1)c1c(O)c2c(oc1=O)CCCCCC2.
What is the InChIKey of N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]phenyl]-1-methylimidazole-4-sulfonamide?
The InChIKey is ZCSGMVSDPDUOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5S/c1-3-9-19(23-24(29)20-12-6-4-5-7-13-21(20)33-25(23)30)17-10-8-11-18(14-17)27-34(31,32)22-15-28(2)16-26-22/h8,10-11,14-16,19,27,29H,3-7,9,12-13H2,1-2H3.
What are the key properties of N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]phenyl]-1-methylimidazole-4-sulfonamide?
N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]phenyl]-1-methylimidazole-4-sulfonamide has a molecular weight of 485.61 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]phenyl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 54688014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).