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

C29H33NO5S — CID 54688944

IUPACN-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-4-ethylbenzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)Nc2cccc(C(c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1
InChIInChI=1S/C29H33NO5S/c1-2-19-12-16-23(17-13-19)36(33,34)30-22-9-7-8-21(18-22)26(20-14-15-20)27-28(31)24-10-5-3-4-6-11-25(24)35-29(27)32/h7-9,12-13,16-18,20,26,30-31H,2-6,10-11,14-15H2,1H3
InChIKeyNOYADQYONLFGMN-UHFFFAOYSA-N
MW507.65 g/mol
LogP5.91
Rot. Bonds7

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

N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-4-ethylbenzenesulfonamide (PubChem CID 54688944) has the molecular formula C29H33NO5S and a molecular weight of 507.65 g/mol. Its IUPAC name is N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-4-ethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-4-ethylbenzenesulfonamide
PubChem CID54688944
Molecular FormulaC29H33NO5S
Molecular Weight507.65 g/mol
Exact Mass507.21
IUPAC NameN-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-4-ethylbenzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)Nc2cccc(C(c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1
InChIInChI=1S/C29H33NO5S/c1-2-19-12-16-23(17-13-19)36(33,34)30-22-9-7-8-21(18-22)26(20-14-15-20)27-28(31)24-10-5-3-4-6-11-25(24)35-29(27)32/h7-9,12-13,16-18,20,26,30-31H,2-6,10-11,14-15H2,1H3
InChIKeyNOYADQYONLFGMN-UHFFFAOYSA-N
XLogP5.91
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.65
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-4-ethylbenzenesulfonamide?
The IUPAC name of N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-4-ethylbenzenesulfonamide (CID 54688944) is N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-4-ethylbenzenesulfonamide.
What is the SMILES notation for N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-4-ethylbenzenesulfonamide?
The canonical SMILES for N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-4-ethylbenzenesulfonamide is CCc1ccc(S(=O)(=O)Nc2cccc(C(c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1.
What is the InChIKey of N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-4-ethylbenzenesulfonamide?
The InChIKey is NOYADQYONLFGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO5S/c1-2-19-12-16-23(17-13-19)36(33,34)30-22-9-7-8-21(18-22)26(20-14-15-20)27-28(31)24-10-5-3-4-6-11-25(24)35-29(27)32/h7-9,12-13,16-18,20,26,30-31H,2-6,10-11,14-15H2,1H3.
What are the key properties of N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-4-ethylbenzenesulfonamide?
N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-4-ethylbenzenesulfonamide has a molecular weight of 507.65 g/mol, XLogP of 5.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-4-ethylbenzenesulfonamide is sourced from PubChem (CID 54688944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).