N-[3-[2-chloro-4-(4'-hydroxy-2'-oxospiro[1,2,3,3a,4,5,7,7a-octahydroindene-6,5'-furan]-3'-yl)-5-methylphenyl]phenyl]methanesulfonamide

C26H28ClNO5S — CID 59159710

IUPACN-[3-[2-chloro-4-(4'-hydroxy-2'-oxospiro[1,2,3,3a,4,5,7,7a-octahydroindene-6,5'-furan]-3'-yl)-5-methylphenyl]phenyl]methanesulfonamide
SMILESCc1cc(-c2cccc(NS(C)(=O)=O)c2)c(Cl)cc1C1=C(O)C2(CCC3CCCC3C2)OC1=O
InChIInChI=1S/C26H28ClNO5S/c1-15-11-21(17-6-4-8-19(12-17)28-34(2,31)32)22(27)13-20(15)23-24(29)26(33-25(23)30)10-9-16-5-3-7-18(16)14-26/h4,6,8,11-13,16,18,28-29H,3,5,7,9-10,14H2,1-2H3
InChIKeyYEBQBOHVRJLYTG-UHFFFAOYSA-N
MW502.03 g/mol
LogP5.85
Rot. Bonds4

About N-[3-[2-chloro-4-(4'-hydroxy-2'-oxospiro[1,2,3,3a,4,5,7,7a-octahydroindene-6,5'-furan]-3'-yl)-5-methylphenyl]phenyl]methanesulfonamide

N-[3-[2-chloro-4-(4'-hydroxy-2'-oxospiro[1,2,3,3a,4,5,7,7a-octahydroindene-6,5'-furan]-3'-yl)-5-methylphenyl]phenyl]methanesulfonamide (PubChem CID 59159710) has the molecular formula C26H28ClNO5S and a molecular weight of 502.03 g/mol. Its IUPAC name is N-[3-[2-chloro-4-(4'-hydroxy-2'-oxospiro[1,2,3,3a,4,5,7,7a-octahydroindene-6,5'-furan]-3'-yl)-5-methylphenyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[2-chloro-4-(4'-hydroxy-2'-oxospiro[1,2,3,3a,4,5,7,7a-octahydroindene-6,5'-furan]-3'-yl)-5-methylphenyl]phenyl]methanesulfonamide
PubChem CID59159710
Molecular FormulaC26H28ClNO5S
Molecular Weight502.03 g/mol
Exact Mass501.14
IUPAC NameN-[3-[2-chloro-4-(4'-hydroxy-2'-oxospiro[1,2,3,3a,4,5,7,7a-octahydroindene-6,5'-furan]-3'-yl)-5-methylphenyl]phenyl]methanesulfonamide
SMILESCc1cc(-c2cccc(NS(C)(=O)=O)c2)c(Cl)cc1C1=C(O)C2(CCC3CCCC3C2)OC1=O
InChIInChI=1S/C26H28ClNO5S/c1-15-11-21(17-6-4-8-19(12-17)28-34(2,31)32)22(27)13-20(15)23-24(29)26(33-25(23)30)10-9-16-5-3-7-18(16)14-26/h4,6,8,11-13,16,18,28-29H,3,5,7,9-10,14H2,1-2H3
InChIKeyYEBQBOHVRJLYTG-UHFFFAOYSA-N
XLogP5.85
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.03
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-[2-chloro-4-(4'-hydroxy-2'-oxospiro[1,2,3,3a,4,5,7,7a-octahydroindene-6,5'-furan]-3'-yl)-5-methylphenyl]phenyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-chloro-4-(4'-hydroxy-2'-oxospiro[1,2,3,3a,4,5,7,7a-octahydroindene-6,5'-furan]-3'-yl)-5-methylphenyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[2-chloro-4-(4'-hydroxy-2'-oxospiro[1,2,3,3a,4,5,7,7a-octahydroindene-6,5'-furan]-3'-yl)-5-methylphenyl]phenyl]methanesulfonamide (CID 59159710) is N-[3-[2-chloro-4-(4'-hydroxy-2'-oxospiro[1,2,3,3a,4,5,7,7a-octahydroindene-6,5'-furan]-3'-yl)-5-methylphenyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[2-chloro-4-(4'-hydroxy-2'-oxospiro[1,2,3,3a,4,5,7,7a-octahydroindene-6,5'-furan]-3'-yl)-5-methylphenyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[2-chloro-4-(4'-hydroxy-2'-oxospiro[1,2,3,3a,4,5,7,7a-octahydroindene-6,5'-furan]-3'-yl)-5-methylphenyl]phenyl]methanesulfonamide is Cc1cc(-c2cccc(NS(C)(=O)=O)c2)c(Cl)cc1C1=C(O)C2(CCC3CCCC3C2)OC1=O.
What is the InChIKey of N-[3-[2-chloro-4-(4'-hydroxy-2'-oxospiro[1,2,3,3a,4,5,7,7a-octahydroindene-6,5'-furan]-3'-yl)-5-methylphenyl]phenyl]methanesulfonamide?
The InChIKey is YEBQBOHVRJLYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClNO5S/c1-15-11-21(17-6-4-8-19(12-17)28-34(2,31)32)22(27)13-20(15)23-24(29)26(33-25(23)30)10-9-16-5-3-7-18(16)14-26/h4,6,8,11-13,16,18,28-29H,3,5,7,9-10,14H2,1-2H3.
What are the key properties of N-[3-[2-chloro-4-(4'-hydroxy-2'-oxospiro[1,2,3,3a,4,5,7,7a-octahydroindene-6,5'-furan]-3'-yl)-5-methylphenyl]phenyl]methanesulfonamide?
N-[3-[2-chloro-4-(4'-hydroxy-2'-oxospiro[1,2,3,3a,4,5,7,7a-octahydroindene-6,5'-furan]-3'-yl)-5-methylphenyl]phenyl]methanesulfonamide has a molecular weight of 502.03 g/mol, XLogP of 5.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-chloro-4-(4'-hydroxy-2'-oxospiro[1,2,3,3a,4,5,7,7a-octahydroindene-6,5'-furan]-3'-yl)-5-methylphenyl]phenyl]methanesulfonamide is sourced from PubChem (CID 59159710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).