N-[3-(2'-ethyl-1'-methyl-5'-oxo-2-phenylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl)phenyl]methanesulfonamide

C27H27N3O4S — CID 91008519

IUPACN-[3-(2'-ethyl-1'-methyl-5'-oxo-2-phenylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl)phenyl]methanesulfonamide
SMILESCCC1=NC2(CC(c3ccccc3)Oc3ccc(-c4cccc(NS(C)(=O)=O)c4)cc32)C(=O)N1C
InChIInChI=1S/C27H27N3O4S/c1-4-25-28-27(26(31)30(25)2)17-24(18-9-6-5-7-10-18)34-23-14-13-20(16-22(23)27)19-11-8-12-21(15-19)29-35(3,32)33/h5-16,24,29H,4,17H2,1-3H3
InChIKeyCRYRFEJPQMZHOM-UHFFFAOYSA-N
MW489.60 g/mol
LogP4.72
Rot. Bonds5

About N-[3-(2'-ethyl-1'-methyl-5'-oxo-2-phenylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl)phenyl]methanesulfonamide

N-[3-(2'-ethyl-1'-methyl-5'-oxo-2-phenylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl)phenyl]methanesulfonamide (PubChem CID 91008519) has the molecular formula C27H27N3O4S and a molecular weight of 489.60 g/mol. Its IUPAC name is N-[3-(2'-ethyl-1'-methyl-5'-oxo-2-phenylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-(2'-ethyl-1'-methyl-5'-oxo-2-phenylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl)phenyl]methanesulfonamide
PubChem CID91008519
Molecular FormulaC27H27N3O4S
Molecular Weight489.60 g/mol
Exact Mass489.17
IUPAC NameN-[3-(2'-ethyl-1'-methyl-5'-oxo-2-phenylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl)phenyl]methanesulfonamide
SMILESCCC1=NC2(CC(c3ccccc3)Oc3ccc(-c4cccc(NS(C)(=O)=O)c4)cc32)C(=O)N1C
InChIInChI=1S/C27H27N3O4S/c1-4-25-28-27(26(31)30(25)2)17-24(18-9-6-5-7-10-18)34-23-14-13-20(16-22(23)27)19-11-8-12-21(15-19)29-35(3,32)33/h5-16,24,29H,4,17H2,1-3H3
InChIKeyCRYRFEJPQMZHOM-UHFFFAOYSA-N
XLogP4.72
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2'-ethyl-1'-methyl-5'-oxo-2-phenylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl)phenyl]methanesulfonamide?
The IUPAC name of N-[3-(2'-ethyl-1'-methyl-5'-oxo-2-phenylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl)phenyl]methanesulfonamide (CID 91008519) is N-[3-(2'-ethyl-1'-methyl-5'-oxo-2-phenylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl)phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-(2'-ethyl-1'-methyl-5'-oxo-2-phenylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl)phenyl]methanesulfonamide?
The canonical SMILES for N-[3-(2'-ethyl-1'-methyl-5'-oxo-2-phenylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl)phenyl]methanesulfonamide is CCC1=NC2(CC(c3ccccc3)Oc3ccc(-c4cccc(NS(C)(=O)=O)c4)cc32)C(=O)N1C.
What is the InChIKey of N-[3-(2'-ethyl-1'-methyl-5'-oxo-2-phenylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl)phenyl]methanesulfonamide?
The InChIKey is CRYRFEJPQMZHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4S/c1-4-25-28-27(26(31)30(25)2)17-24(18-9-6-5-7-10-18)34-23-14-13-20(16-22(23)27)19-11-8-12-21(15-19)29-35(3,32)33/h5-16,24,29H,4,17H2,1-3H3.
What are the key properties of N-[3-(2'-ethyl-1'-methyl-5'-oxo-2-phenylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl)phenyl]methanesulfonamide?
N-[3-(2'-ethyl-1'-methyl-5'-oxo-2-phenylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl)phenyl]methanesulfonamide has a molecular weight of 489.60 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2'-ethyl-1'-methyl-5'-oxo-2-phenylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl)phenyl]methanesulfonamide is sourced from PubChem (CID 91008519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).