N-[4-[2-chloro-4-(4-hydroxy-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-5-methylphenyl]phenyl]methanesulfonamide

C23H24ClNO5S — CID 59159699

IUPACN-[4-[2-chloro-4-(4-hydroxy-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-5-methylphenyl]phenyl]methanesulfonamide
SMILESCc1cc(-c2ccc(NS(C)(=O)=O)cc2)c(Cl)cc1C1=C(O)C2(CCCCC2)OC1=O
InChIInChI=1S/C23H24ClNO5S/c1-14-12-18(15-6-8-16(9-7-15)25-31(2,28)29)19(24)13-17(14)20-21(26)23(30-22(20)27)10-4-3-5-11-23/h6-9,12-13,25-26H,3-5,10-11H2,1-2H3
InChIKeyHDMMZWLWYAYWGK-UHFFFAOYSA-N
MW461.97 g/mol
LogP5.22
Rot. Bonds4

About N-[4-[2-chloro-4-(4-hydroxy-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-5-methylphenyl]phenyl]methanesulfonamide

N-[4-[2-chloro-4-(4-hydroxy-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-5-methylphenyl]phenyl]methanesulfonamide (PubChem CID 59159699) has the molecular formula C23H24ClNO5S and a molecular weight of 461.97 g/mol. Its IUPAC name is N-[4-[2-chloro-4-(4-hydroxy-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-5-methylphenyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-chloro-4-(4-hydroxy-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-5-methylphenyl]phenyl]methanesulfonamide
PubChem CID59159699
Molecular FormulaC23H24ClNO5S
Molecular Weight461.97 g/mol
Exact Mass461.11
IUPAC NameN-[4-[2-chloro-4-(4-hydroxy-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-5-methylphenyl]phenyl]methanesulfonamide
SMILESCc1cc(-c2ccc(NS(C)(=O)=O)cc2)c(Cl)cc1C1=C(O)C2(CCCCC2)OC1=O
InChIInChI=1S/C23H24ClNO5S/c1-14-12-18(15-6-8-16(9-7-15)25-31(2,28)29)19(24)13-17(14)20-21(26)23(30-22(20)27)10-4-3-5-11-23/h6-9,12-13,25-26H,3-5,10-11H2,1-2H3
InChIKeyHDMMZWLWYAYWGK-UHFFFAOYSA-N
XLogP5.22
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.97
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-chloro-4-(4-hydroxy-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-5-methylphenyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[2-chloro-4-(4-hydroxy-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-5-methylphenyl]phenyl]methanesulfonamide (CID 59159699) is N-[4-[2-chloro-4-(4-hydroxy-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-5-methylphenyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-chloro-4-(4-hydroxy-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-5-methylphenyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-chloro-4-(4-hydroxy-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-5-methylphenyl]phenyl]methanesulfonamide is Cc1cc(-c2ccc(NS(C)(=O)=O)cc2)c(Cl)cc1C1=C(O)C2(CCCCC2)OC1=O.
What is the InChIKey of N-[4-[2-chloro-4-(4-hydroxy-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-5-methylphenyl]phenyl]methanesulfonamide?
The InChIKey is HDMMZWLWYAYWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClNO5S/c1-14-12-18(15-6-8-16(9-7-15)25-31(2,28)29)19(24)13-17(14)20-21(26)23(30-22(20)27)10-4-3-5-11-23/h6-9,12-13,25-26H,3-5,10-11H2,1-2H3.
What are the key properties of N-[4-[2-chloro-4-(4-hydroxy-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-5-methylphenyl]phenyl]methanesulfonamide?
N-[4-[2-chloro-4-(4-hydroxy-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-5-methylphenyl]phenyl]methanesulfonamide has a molecular weight of 461.97 g/mol, XLogP of 5.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-chloro-4-(4-hydroxy-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-5-methylphenyl]phenyl]methanesulfonamide is sourced from PubChem (CID 59159699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).