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

C24H25ClFNO5S — CID 70307941

IUPACN-[3-[2-chloro-4-(4-hydroxy-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-5-methylphenyl]-4-fluorophenyl]-N-methylmethanesulfonamide
SMILESCc1cc(-c2cc(N(C)S(C)(=O)=O)ccc2F)c(Cl)cc1C1=C(O)C2(CCCCC2)OC1=O
InChIInChI=1S/C24H25ClFNO5S/c1-14-11-17(18-12-15(7-8-20(18)26)27(2)33(3,30)31)19(25)13-16(14)21-22(28)24(32-23(21)29)9-5-4-6-10-24/h7-8,11-13,28H,4-6,9-10H2,1-3H3
InChIKeyBCBFSZARSJOYJM-UHFFFAOYSA-N
MW493.98 g/mol
LogP5.38
Rot. Bonds4

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

N-[3-[2-chloro-4-(4-hydroxy-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-5-methylphenyl]-4-fluorophenyl]-N-methylmethanesulfonamide (PubChem CID 70307941) has the molecular formula C24H25ClFNO5S and a molecular weight of 493.98 g/mol. Its IUPAC name is N-[3-[2-chloro-4-(4-hydroxy-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-5-methylphenyl]-4-fluorophenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-[2-chloro-4-(4-hydroxy-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-5-methylphenyl]-4-fluorophenyl]-N-methylmethanesulfonamide
PubChem CID70307941
Molecular FormulaC24H25ClFNO5S
Molecular Weight493.98 g/mol
Exact Mass493.11
IUPAC NameN-[3-[2-chloro-4-(4-hydroxy-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-5-methylphenyl]-4-fluorophenyl]-N-methylmethanesulfonamide
SMILESCc1cc(-c2cc(N(C)S(C)(=O)=O)ccc2F)c(Cl)cc1C1=C(O)C2(CCCCC2)OC1=O
InChIInChI=1S/C24H25ClFNO5S/c1-14-11-17(18-12-15(7-8-20(18)26)27(2)33(3,30)31)19(25)13-16(14)21-22(28)24(32-23(21)29)9-5-4-6-10-24/h7-8,11-13,28H,4-6,9-10H2,1-3H3
InChIKeyBCBFSZARSJOYJM-UHFFFAOYSA-N
XLogP5.38
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.98
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-chloro-4-(4-hydroxy-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-5-methylphenyl]-4-fluorophenyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[3-[2-chloro-4-(4-hydroxy-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-5-methylphenyl]-4-fluorophenyl]-N-methylmethanesulfonamide (CID 70307941) is N-[3-[2-chloro-4-(4-hydroxy-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-5-methylphenyl]-4-fluorophenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[3-[2-chloro-4-(4-hydroxy-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-5-methylphenyl]-4-fluorophenyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[3-[2-chloro-4-(4-hydroxy-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-5-methylphenyl]-4-fluorophenyl]-N-methylmethanesulfonamide is Cc1cc(-c2cc(N(C)S(C)(=O)=O)ccc2F)c(Cl)cc1C1=C(O)C2(CCCCC2)OC1=O.
What is the InChIKey of N-[3-[2-chloro-4-(4-hydroxy-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-5-methylphenyl]-4-fluorophenyl]-N-methylmethanesulfonamide?
The InChIKey is BCBFSZARSJOYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFNO5S/c1-14-11-17(18-12-15(7-8-20(18)26)27(2)33(3,30)31)19(25)13-16(14)21-22(28)24(32-23(21)29)9-5-4-6-10-24/h7-8,11-13,28H,4-6,9-10H2,1-3H3.
What are the key properties of N-[3-[2-chloro-4-(4-hydroxy-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-5-methylphenyl]-4-fluorophenyl]-N-methylmethanesulfonamide?
N-[3-[2-chloro-4-(4-hydroxy-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-5-methylphenyl]-4-fluorophenyl]-N-methylmethanesulfonamide has a molecular weight of 493.98 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 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-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-5-methylphenyl]-4-fluorophenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 70307941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).