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

C30H35NO5S — CID 54688945

IUPACN-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-4-propylbenzenesulfonamide
SMILESCCCc1ccc(S(=O)(=O)Nc2cccc(C(c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1
InChIInChI=1S/C30H35NO5S/c1-2-8-20-13-17-24(18-14-20)37(34,35)31-23-10-7-9-22(19-23)27(21-15-16-21)28-29(32)25-11-5-3-4-6-12-26(25)36-30(28)33/h7,9-10,13-14,17-19,21,27,31-32H,2-6,8,11-12,15-16H2,1H3
InChIKeyCLDRSJNLDPCRJL-UHFFFAOYSA-N
MW521.68 g/mol
LogP6.30
Rot. Bonds8

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

N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-4-propylbenzenesulfonamide (PubChem CID 54688945) has the molecular formula C30H35NO5S and a molecular weight of 521.68 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-propylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-4-propylbenzenesulfonamide
PubChem CID54688945
Molecular FormulaC30H35NO5S
Molecular Weight521.68 g/mol
Exact Mass521.22
IUPAC NameN-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-4-propylbenzenesulfonamide
SMILESCCCc1ccc(S(=O)(=O)Nc2cccc(C(c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1
InChIInChI=1S/C30H35NO5S/c1-2-8-20-13-17-24(18-14-20)37(34,35)31-23-10-7-9-22(19-23)27(21-15-16-21)28-29(32)25-11-5-3-4-6-12-26(25)36-30(28)33/h7,9-10,13-14,17-19,21,27,31-32H,2-6,8,11-12,15-16H2,1H3
InChIKeyCLDRSJNLDPCRJL-UHFFFAOYSA-N
XLogP6.30
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.68
LogP ≤ 56.30
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-propylbenzenesulfonamide?
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-propylbenzenesulfonamide (CID 54688945) is N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-4-propylbenzenesulfonamide.
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-propylbenzenesulfonamide?
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-propylbenzenesulfonamide is CCCc1ccc(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-propylbenzenesulfonamide?
The InChIKey is CLDRSJNLDPCRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO5S/c1-2-8-20-13-17-24(18-14-20)37(34,35)31-23-10-7-9-22(19-23)27(21-15-16-21)28-29(32)25-11-5-3-4-6-12-26(25)36-30(28)33/h7,9-10,13-14,17-19,21,27,31-32H,2-6,8,11-12,15-16H2,1H3.
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-propylbenzenesulfonamide?
N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-4-propylbenzenesulfonamide has a molecular weight of 521.68 g/mol, XLogP of 6.30, 8 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-propylbenzenesulfonamide is sourced from PubChem (CID 54688945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).