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

C29H31NO5S — CID 54686611

IUPAC(E)-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-2-phenylethenesulfonamide
SMILESO=c1oc2c(c(O)c1C(c1cccc(NS(=O)(=O)/C=C/c3ccccc3)c1)C1CC1)CCCCCC2
InChIInChI=1S/C29H31NO5S/c31-28-24-13-6-1-2-7-14-25(24)35-29(32)27(28)26(21-15-16-21)22-11-8-12-23(19-22)30-36(33,34)18-17-20-9-4-3-5-10-20/h3-5,8-12,17-19,21,26,30-31H,1-2,6-7,13-16H2/b18-17+
InChIKeyPITRNKWGFUWHBY-ISLYRVAYSA-N
MW505.64 g/mol
LogP5.96
Rot. Bonds7

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

(E)-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-2-phenylethenesulfonamide (PubChem CID 54686611) has the molecular formula C29H31NO5S and a molecular weight of 505.64 g/mol. Its IUPAC name is (E)-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-2-phenylethenesulfonamide.

Molecular Properties

Compound Name(E)-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-2-phenylethenesulfonamide
PubChem CID54686611
Molecular FormulaC29H31NO5S
Molecular Weight505.64 g/mol
Exact Mass505.19
IUPAC Name(E)-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-2-phenylethenesulfonamide
SMILESO=c1oc2c(c(O)c1C(c1cccc(NS(=O)(=O)/C=C/c3ccccc3)c1)C1CC1)CCCCCC2
InChIInChI=1S/C29H31NO5S/c31-28-24-13-6-1-2-7-14-25(24)35-29(32)27(28)26(21-15-16-21)22-11-8-12-23(19-22)30-36(33,34)18-17-20-9-4-3-5-10-20/h3-5,8-12,17-19,21,26,30-31H,1-2,6-7,13-16H2/b18-17+
InChIKeyPITRNKWGFUWHBY-ISLYRVAYSA-N
XLogP5.96
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.64
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-2-phenylethenesulfonamide?
The IUPAC name of (E)-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-2-phenylethenesulfonamide (CID 54686611) is (E)-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-2-phenylethenesulfonamide.
What is the SMILES notation for (E)-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-2-phenylethenesulfonamide?
The canonical SMILES for (E)-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-2-phenylethenesulfonamide is O=c1oc2c(c(O)c1C(c1cccc(NS(=O)(=O)/C=C/c3ccccc3)c1)C1CC1)CCCCCC2.
What is the InChIKey of (E)-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-2-phenylethenesulfonamide?
The InChIKey is PITRNKWGFUWHBY-ISLYRVAYSA-N. The full InChI is InChI=1S/C29H31NO5S/c31-28-24-13-6-1-2-7-14-25(24)35-29(32)27(28)26(21-15-16-21)22-11-8-12-23(19-22)30-36(33,34)18-17-20-9-4-3-5-10-20/h3-5,8-12,17-19,21,26,30-31H,1-2,6-7,13-16H2/b18-17+.
What are the key properties of (E)-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-2-phenylethenesulfonamide?
(E)-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-2-phenylethenesulfonamide has a molecular weight of 505.64 g/mol, XLogP of 5.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-2-phenylethenesulfonamide is sourced from PubChem (CID 54686611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).