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

C28H31NO5S — CID 54688933

IUPACN-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-1-phenylmethanesulfonamide
SMILESO=c1oc2c(c(O)c1C(c1cccc(NS(=O)(=O)Cc3ccccc3)c1)C1CC1)CCCCCC2
InChIInChI=1S/C28H31NO5S/c30-27-23-13-6-1-2-7-14-24(23)34-28(31)26(27)25(20-15-16-20)21-11-8-12-22(17-21)29-35(32,33)18-19-9-4-3-5-10-19/h3-5,8-12,17,20,25,29-30H,1-2,6-7,13-16,18H2
InChIKeyWNBRRRPALJVUNZ-UHFFFAOYSA-N
MW493.63 g/mol
LogP5.49
Rot. Bonds7

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

N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-1-phenylmethanesulfonamide (PubChem CID 54688933) has the molecular formula C28H31NO5S and a molecular weight of 493.63 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]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-1-phenylmethanesulfonamide
PubChem CID54688933
Molecular FormulaC28H31NO5S
Molecular Weight493.63 g/mol
Exact Mass493.19
IUPAC NameN-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-1-phenylmethanesulfonamide
SMILESO=c1oc2c(c(O)c1C(c1cccc(NS(=O)(=O)Cc3ccccc3)c1)C1CC1)CCCCCC2
InChIInChI=1S/C28H31NO5S/c30-27-23-13-6-1-2-7-14-24(23)34-28(31)26(27)25(20-15-16-20)21-11-8-12-22(17-21)29-35(32,33)18-19-9-4-3-5-10-19/h3-5,8-12,17,20,25,29-30H,1-2,6-7,13-16,18H2
InChIKeyWNBRRRPALJVUNZ-UHFFFAOYSA-N
XLogP5.49
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.63
LogP ≤ 55.49
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]-1-phenylmethanesulfonamide?
The IUPAC name of N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-1-phenylmethanesulfonamide (CID 54688933) is N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-1-phenylmethanesulfonamide.
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]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-1-phenylmethanesulfonamide is O=c1oc2c(c(O)c1C(c1cccc(NS(=O)(=O)Cc3ccccc3)c1)C1CC1)CCCCCC2.
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]-1-phenylmethanesulfonamide?
The InChIKey is WNBRRRPALJVUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO5S/c30-27-23-13-6-1-2-7-14-24(23)34-28(31)26(27)25(20-15-16-20)21-11-8-12-22(17-21)29-35(32,33)18-19-9-4-3-5-10-19/h3-5,8-12,17,20,25,29-30H,1-2,6-7,13-16,18H2.
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]-1-phenylmethanesulfonamide?
N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-1-phenylmethanesulfonamide has a molecular weight of 493.63 g/mol, XLogP of 5.49, 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]-1-phenylmethanesulfonamide is sourced from PubChem (CID 54688933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).