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

C31H34N2O5S — CID 54688982

IUPACN-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-3-methylbutyl]phenyl]quinoline-8-sulfonamide
SMILESCC(C)CC(c1cccc(NS(=O)(=O)c2cccc3cccnc23)c1)c1c(O)c2c(oc1=O)CCCCCC2
InChIInChI=1S/C31H34N2O5S/c1-20(2)18-25(28-30(34)24-14-5-3-4-6-15-26(24)38-31(28)35)22-11-7-13-23(19-22)33-39(36,37)27-16-8-10-21-12-9-17-32-29(21)27/h7-13,16-17,19-20,25,33-34H,3-6,14-15,18H2,1-2H3
InChIKeyNFHZJXYEEPTVBN-UHFFFAOYSA-N
MW546.69 g/mol
LogP6.53
Rot. Bonds7

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

N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-3-methylbutyl]phenyl]quinoline-8-sulfonamide (PubChem CID 54688982) has the molecular formula C31H34N2O5S and a molecular weight of 546.69 g/mol. Its IUPAC name is N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-3-methylbutyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-3-methylbutyl]phenyl]quinoline-8-sulfonamide
PubChem CID54688982
Molecular FormulaC31H34N2O5S
Molecular Weight546.69 g/mol
Exact Mass546.22
IUPAC NameN-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-3-methylbutyl]phenyl]quinoline-8-sulfonamide
SMILESCC(C)CC(c1cccc(NS(=O)(=O)c2cccc3cccnc23)c1)c1c(O)c2c(oc1=O)CCCCCC2
InChIInChI=1S/C31H34N2O5S/c1-20(2)18-25(28-30(34)24-14-5-3-4-6-15-26(24)38-31(28)35)22-11-7-13-23(19-22)33-39(36,37)27-16-8-10-21-12-9-17-32-29(21)27/h7-13,16-17,19-20,25,33-34H,3-6,14-15,18H2,1-2H3
InChIKeyNFHZJXYEEPTVBN-UHFFFAOYSA-N
XLogP6.53
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.69
LogP ≤ 56.53
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)-3-methylbutyl]phenyl]quinoline-8-sulfonamide with MolForge

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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)-3-methylbutyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-3-methylbutyl]phenyl]quinoline-8-sulfonamide (CID 54688982) is N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-3-methylbutyl]phenyl]quinoline-8-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)-3-methylbutyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-3-methylbutyl]phenyl]quinoline-8-sulfonamide is CC(C)CC(c1cccc(NS(=O)(=O)c2cccc3cccnc23)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)-3-methylbutyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is NFHZJXYEEPTVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O5S/c1-20(2)18-25(28-30(34)24-14-5-3-4-6-15-26(24)38-31(28)35)22-11-7-13-23(19-22)33-39(36,37)27-16-8-10-21-12-9-17-32-29(21)27/h7-13,16-17,19-20,25,33-34H,3-6,14-15,18H2,1-2H3.
What are the key properties of N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-3-methylbutyl]phenyl]quinoline-8-sulfonamide?
N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-3-methylbutyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 546.69 g/mol, XLogP of 6.53, 7 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)-3-methylbutyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 54688982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).