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

C23H25ClN2O4S — CID 25154467

IUPACN-[3-[4-(4-amino-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-2-chloro-5-methylphenyl]phenyl]methanesulfonamide
SMILESCc1cc(-c2cccc(NS(C)(=O)=O)c2)c(Cl)cc1C1=C(N)C2(CCCCC2)OC1=O
InChIInChI=1S/C23H25ClN2O4S/c1-14-11-18(15-7-6-8-16(12-15)26-31(2,28)29)19(24)13-17(14)20-21(25)23(30-22(20)27)9-4-3-5-10-23/h6-8,11-13,26H,3-5,9-10,25H2,1-2H3
InChIKeyYFUHOURCEZQXGV-UHFFFAOYSA-N
MW460.98 g/mol
LogP4.62
Rot. Bonds4

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

N-[3-[4-(4-amino-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-2-chloro-5-methylphenyl]phenyl]methanesulfonamide (PubChem CID 25154467) has the molecular formula C23H25ClN2O4S and a molecular weight of 460.98 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]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(4-amino-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-2-chloro-5-methylphenyl]phenyl]methanesulfonamide
PubChem CID25154467
Molecular FormulaC23H25ClN2O4S
Molecular Weight460.98 g/mol
Exact Mass460.12
IUPAC NameN-[3-[4-(4-amino-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-2-chloro-5-methylphenyl]phenyl]methanesulfonamide
SMILESCc1cc(-c2cccc(NS(C)(=O)=O)c2)c(Cl)cc1C1=C(N)C2(CCCCC2)OC1=O
InChIInChI=1S/C23H25ClN2O4S/c1-14-11-18(15-7-6-8-16(12-15)26-31(2,28)29)19(24)13-17(14)20-21(25)23(30-22(20)27)9-4-3-5-10-23/h6-8,11-13,26H,3-5,9-10,25H2,1-2H3
InChIKeyYFUHOURCEZQXGV-UHFFFAOYSA-N
XLogP4.62
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.98
LogP ≤ 54.62
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]methanesulfonamide?
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]methanesulfonamide (CID 25154467) is N-[3-[4-(4-amino-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-2-chloro-5-methylphenyl]phenyl]methanesulfonamide.
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]methanesulfonamide?
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]methanesulfonamide is Cc1cc(-c2cccc(NS(C)(=O)=O)c2)c(Cl)cc1C1=C(N)C2(CCCCC2)OC1=O.
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]methanesulfonamide?
The InChIKey is YFUHOURCEZQXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O4S/c1-14-11-18(15-7-6-8-16(12-15)26-31(2,28)29)19(24)13-17(14)20-21(25)23(30-22(20)27)9-4-3-5-10-23/h6-8,11-13,26H,3-5,9-10,25H2,1-2H3.
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]methanesulfonamide?
N-[3-[4-(4-amino-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-2-chloro-5-methylphenyl]phenyl]methanesulfonamide has a molecular weight of 460.98 g/mol, XLogP of 4.62, 4 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]methanesulfonamide is sourced from PubChem (CID 25154467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).