4-butoxy-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide

C31H37NO6S — CID 54685690

IUPAC4-butoxy-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide
SMILESCCCCOc1ccc(S(=O)(=O)Nc2cccc(C(c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1
InChIInChI=1S/C31H37NO6S/c1-2-3-19-37-24-15-17-25(18-16-24)39(35,36)32-23-10-8-9-22(20-23)28(21-13-14-21)29-30(33)26-11-6-4-5-7-12-27(26)38-31(29)34/h8-10,15-18,20-21,28,32-33H,2-7,11-14,19H2,1H3
InChIKeyTYICRGMXQPUREK-UHFFFAOYSA-N
MW551.71 g/mol
LogP6.53
Rot. Bonds10

About 4-butoxy-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide

4-butoxy-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide (PubChem CID 54685690) has the molecular formula C31H37NO6S and a molecular weight of 551.71 g/mol. Its IUPAC name is 4-butoxy-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-butoxy-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide
PubChem CID54685690
Molecular FormulaC31H37NO6S
Molecular Weight551.71 g/mol
Exact Mass551.23
IUPAC Name4-butoxy-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide
SMILESCCCCOc1ccc(S(=O)(=O)Nc2cccc(C(c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1
InChIInChI=1S/C31H37NO6S/c1-2-3-19-37-24-15-17-25(18-16-24)39(35,36)32-23-10-8-9-22(20-23)28(21-13-14-21)29-30(33)26-11-6-4-5-7-12-27(26)38-31(29)34/h8-10,15-18,20-21,28,32-33H,2-7,11-14,19H2,1H3
InChIKeyTYICRGMXQPUREK-UHFFFAOYSA-N
XLogP6.53
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.71
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-butoxy-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide with MolForge

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Related Compounds

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}-3-methylbenzene-1-sulfonamide
CID 54682799
Sulfonamide-Substituted Cyclooctylpyranone deriv. 35o
CID 54682802
Sulfonamide-Substituted Cyclooctylpyranone deriv. 34g
CID 54682805
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
N-(3-{cyclopropyl[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)-2H-pyran-3-yl]methyl}phenyl)-4-methoxybenzene-1-sulfonamide
CID 54688928
Sulfonamide-Substituted Cyclooctylpyranone deriv. 35d
CID 54688932
Sulfonamide-Substituted Cyclooctylpyranone deriv. 34f
CID 54688941
Sulfonamide-Substituted Cyclooctylpyranone deriv. 35b
CID 54688944
Sulfonamide-Substituted Cyclooctylpyranone deriv. 35c
CID 54688945
Sulfonamide-Substituted Cyclooctylpyranone deriv. 35e
CID 54688946

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide?
The IUPAC name of 4-butoxy-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide (CID 54685690) is 4-butoxy-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-butoxy-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-butoxy-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide is CCCCOc1ccc(S(=O)(=O)Nc2cccc(C(c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1.
What is the InChIKey of 4-butoxy-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide?
The InChIKey is TYICRGMXQPUREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37NO6S/c1-2-3-19-37-24-15-17-25(18-16-24)39(35,36)32-23-10-8-9-22(20-23)28(21-13-14-21)29-30(33)26-11-6-4-5-7-12-27(26)38-31(29)34/h8-10,15-18,20-21,28,32-33H,2-7,11-14,19H2,1H3.
What are the key properties of 4-butoxy-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide?
4-butoxy-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide has a molecular weight of 551.71 g/mol, XLogP of 6.53, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 54685690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).