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

C24H25ClN2O4S — CID 59293094

IUPACN-[3-[4-(4-amino-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-2-chloro-5-methylphenyl]phenyl]ethenesulfonamide
SMILESC=CS(=O)(=O)Nc1cccc(-c2cc(C)c(C3=C(N)C4(CCCCC4)OC3=O)cc2Cl)c1
InChIInChI=1S/C24H25ClN2O4S/c1-3-32(29,30)27-17-9-7-8-16(13-17)19-12-15(2)18(14-20(19)25)21-22(26)24(31-23(21)28)10-5-4-6-11-24/h3,7-9,12-14,27H,1,4-6,10-11,26H2,2H3
InChIKeyMCOBCUGGLCSVIX-UHFFFAOYSA-N
MW472.99 g/mol
LogP5.13
Rot. Bonds5

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

N-[3-[4-(4-amino-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-2-chloro-5-methylphenyl]phenyl]ethenesulfonamide (PubChem CID 59293094) has the molecular formula C24H25ClN2O4S and a molecular weight of 472.99 g/mol. Its IUPAC name is N-[3-[4-(4-amino-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-2-chloro-5-methylphenyl]phenyl]ethenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(4-amino-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-2-chloro-5-methylphenyl]phenyl]ethenesulfonamide
PubChem CID59293094
Molecular FormulaC24H25ClN2O4S
Molecular Weight472.99 g/mol
Exact Mass472.12
IUPAC NameN-[3-[4-(4-amino-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-2-chloro-5-methylphenyl]phenyl]ethenesulfonamide
SMILESC=CS(=O)(=O)Nc1cccc(-c2cc(C)c(C3=C(N)C4(CCCCC4)OC3=O)cc2Cl)c1
InChIInChI=1S/C24H25ClN2O4S/c1-3-32(29,30)27-17-9-7-8-16(13-17)19-12-15(2)18(14-20(19)25)21-22(26)24(31-23(21)28)10-5-4-6-11-24/h3,7-9,12-14,27H,1,4-6,10-11,26H2,2H3
InChIKeyMCOBCUGGLCSVIX-UHFFFAOYSA-N
XLogP5.13
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.99
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-amino-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-2-chloro-5-methylphenyl]phenyl]ethenesulfonamide?
The IUPAC name of N-[3-[4-(4-amino-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-2-chloro-5-methylphenyl]phenyl]ethenesulfonamide (CID 59293094) is N-[3-[4-(4-amino-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-2-chloro-5-methylphenyl]phenyl]ethenesulfonamide.
What is the SMILES notation for N-[3-[4-(4-amino-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-2-chloro-5-methylphenyl]phenyl]ethenesulfonamide?
The canonical SMILES for N-[3-[4-(4-amino-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-2-chloro-5-methylphenyl]phenyl]ethenesulfonamide is C=CS(=O)(=O)Nc1cccc(-c2cc(C)c(C3=C(N)C4(CCCCC4)OC3=O)cc2Cl)c1.
What is the InChIKey of N-[3-[4-(4-amino-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-2-chloro-5-methylphenyl]phenyl]ethenesulfonamide?
The InChIKey is MCOBCUGGLCSVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O4S/c1-3-32(29,30)27-17-9-7-8-16(13-17)19-12-15(2)18(14-20(19)25)21-22(26)24(31-23(21)28)10-5-4-6-11-24/h3,7-9,12-14,27H,1,4-6,10-11,26H2,2H3.
What are the key properties of N-[3-[4-(4-amino-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-2-chloro-5-methylphenyl]phenyl]ethenesulfonamide?
N-[3-[4-(4-amino-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-2-chloro-5-methylphenyl]phenyl]ethenesulfonamide has a molecular weight of 472.99 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-amino-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-2-chloro-5-methylphenyl]phenyl]ethenesulfonamide is sourced from PubChem (CID 59293094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).