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

C25H29NO5S2 — CID 57043353

IUPACN-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]phenyl]thiophene-2-sulfonamide
SMILESCC(C)C(c1cccc(NS(=O)(=O)c2cccs2)c1)c1c(O)c2c(oc1=O)CCCCCC2
InChIInChI=1S/C25H29NO5S2/c1-16(2)22(23-24(27)19-11-5-3-4-6-12-20(19)31-25(23)28)17-9-7-10-18(15-17)26-33(29,30)21-13-8-14-32-21/h7-10,13-16,22,26-27H,3-6,11-12H2,1-2H3
InChIKeyLMJSGDLFTWTOTH-UHFFFAOYSA-N
MW487.64 g/mol
LogP5.65
Rot. Bonds6

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

N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]phenyl]thiophene-2-sulfonamide (PubChem CID 57043353) has the molecular formula C25H29NO5S2 and a molecular weight of 487.64 g/mol. Its IUPAC name is N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]phenyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]phenyl]thiophene-2-sulfonamide
PubChem CID57043353
Molecular FormulaC25H29NO5S2
Molecular Weight487.64 g/mol
Exact Mass487.15
IUPAC NameN-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]phenyl]thiophene-2-sulfonamide
SMILESCC(C)C(c1cccc(NS(=O)(=O)c2cccs2)c1)c1c(O)c2c(oc1=O)CCCCCC2
InChIInChI=1S/C25H29NO5S2/c1-16(2)22(23-24(27)19-11-5-3-4-6-12-20(19)31-25(23)28)17-9-7-10-18(15-17)26-33(29,30)21-13-8-14-32-21/h7-10,13-16,22,26-27H,3-6,11-12H2,1-2H3
InChIKeyLMJSGDLFTWTOTH-UHFFFAOYSA-N
XLogP5.65
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.64
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-{3-[cyclopropyl({4-hydroxy-2-oxo-2H,5H,6H,7H,8H,9H,10H-cycloocta[b]pyran-3-yl})methyl]phenyl}-3-methylbenzene-1-sulfonamide
CID 54682799
Sulfonamide-Substituted Cyclooctylpyranone deriv. 45b
CID 54685679
Sulfonamide-Substituted Cyclooctylpyranone deriv. 45d
CID 54685680
Sulfonamide-Substituted Cyclooctylpyranone deriv. 45c
CID 54685789
N-(3-Cyclopropyl(5,6,7,8,9,10-Hexahydro-2-Oxo-2h-Cycloocta(B)Pyran-3-Yl)Methyl)Phenylbenzensulfonamide
CID 54687250
N-{3-[cyclopropyl({4-hydroxy-2-oxo-2H,5H,6H,7H,8H,9H,10H-cycloocta[b]pyran-3-yl})methyl]phenyl}-2-methylbenzene-1-sulfonamide
CID 54688877
N-{3-[cyclopropyl({4-hydroxy-2-oxo-2H,5H,6H,7H,8H,9H,10H-cycloocta[b]pyran-3-yl})methyl]phenyl}-4-methylbenzene-1-sulfonamide
CID 54688878
Sulfonamide-Substituted Cyclooctylpyranone deriv. 35d
CID 54688932
Sulfonamide-Substituted Cyclooctylpyranone deriv. 35b
CID 54688944
Sulfonamide-Substituted Cyclooctylpyranone deriv. 35c
CID 54688945
Sulfonamide-Substituted Cyclooctylpyranone deriv. 37j
CID 54688975
Sulfonamide-Substituted Cyclooctylpyranone deriv. 45a
CID 54688013

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)-2-methylpropyl]phenyl]thiophene-2-sulfonamide?
The IUPAC name of N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]phenyl]thiophene-2-sulfonamide (CID 57043353) is N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]phenyl]thiophene-2-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)-2-methylpropyl]phenyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]phenyl]thiophene-2-sulfonamide is CC(C)C(c1cccc(NS(=O)(=O)c2cccs2)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)-2-methylpropyl]phenyl]thiophene-2-sulfonamide?
The InChIKey is LMJSGDLFTWTOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO5S2/c1-16(2)22(23-24(27)19-11-5-3-4-6-12-20(19)31-25(23)28)17-9-7-10-18(15-17)26-33(29,30)21-13-8-14-32-21/h7-10,13-16,22,26-27H,3-6,11-12H2,1-2H3.
What are the key properties of N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]phenyl]thiophene-2-sulfonamide?
N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]phenyl]thiophene-2-sulfonamide has a molecular weight of 487.64 g/mol, XLogP of 5.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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)-2-methylpropyl]phenyl]thiophene-2-sulfonamide is sourced from PubChem (CID 57043353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).