N-[2-[ethyl-(2-isoindol-2-yl-6-methyl-4-oxochromen-8-yl)amino]phenyl]sulfonyl-2-phenylacetamide

C34H29N3O5S — CID 166772995

IUPACN-[2-[ethyl-(2-isoindol-2-yl-6-methyl-4-oxochromen-8-yl)amino]phenyl]sulfonyl-2-phenylacetamide
SMILESCCN(c1ccccc1S(=O)(=O)NC(=O)Cc1ccccc1)c1cc(C)cc2c(=O)cc(-n3cc4ccccc4c3)oc12
InChIInChI=1S/C34H29N3O5S/c1-3-37(28-15-9-10-16-31(28)43(40,41)35-32(39)19-24-11-5-4-6-12-24)29-18-23(2)17-27-30(38)20-33(42-34(27)29)36-21-25-13-7-8-14-26(25)22-36/h4-18,20-22H,3,19H2,1-2H3,(H,35,39)
InChIKeyAXUSLVMGDXLBFQ-UHFFFAOYSA-N
MW591.69 g/mol
LogP6.25
Rot. Bonds8

About N-[2-[ethyl-(2-isoindol-2-yl-6-methyl-4-oxochromen-8-yl)amino]phenyl]sulfonyl-2-phenylacetamide

N-[2-[ethyl-(2-isoindol-2-yl-6-methyl-4-oxochromen-8-yl)amino]phenyl]sulfonyl-2-phenylacetamide (PubChem CID 166772995) has the molecular formula C34H29N3O5S and a molecular weight of 591.69 g/mol. Its IUPAC name is N-[2-[ethyl-(2-isoindol-2-yl-6-methyl-4-oxochromen-8-yl)amino]phenyl]sulfonyl-2-phenylacetamide.

Molecular Properties

Compound NameN-[2-[ethyl-(2-isoindol-2-yl-6-methyl-4-oxochromen-8-yl)amino]phenyl]sulfonyl-2-phenylacetamide
PubChem CID166772995
Molecular FormulaC34H29N3O5S
Molecular Weight591.69 g/mol
Exact Mass591.18
IUPAC NameN-[2-[ethyl-(2-isoindol-2-yl-6-methyl-4-oxochromen-8-yl)amino]phenyl]sulfonyl-2-phenylacetamide
SMILESCCN(c1ccccc1S(=O)(=O)NC(=O)Cc1ccccc1)c1cc(C)cc2c(=O)cc(-n3cc4ccccc4c3)oc12
InChIInChI=1S/C34H29N3O5S/c1-3-37(28-15-9-10-16-31(28)43(40,41)35-32(39)19-24-11-5-4-6-12-24)29-18-23(2)17-27-30(38)20-33(42-34(27)29)36-21-25-13-7-8-14-26(25)22-36/h4-18,20-22H,3,19H2,1-2H3,(H,35,39)
InChIKeyAXUSLVMGDXLBFQ-UHFFFAOYSA-N
XLogP6.25
TPSA101.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.69
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[ethyl-(2-isoindol-2-yl-6-methyl-4-oxochromen-8-yl)amino]phenyl]sulfonyl-2-phenylacetamide?
The IUPAC name of N-[2-[ethyl-(2-isoindol-2-yl-6-methyl-4-oxochromen-8-yl)amino]phenyl]sulfonyl-2-phenylacetamide (CID 166772995) is N-[2-[ethyl-(2-isoindol-2-yl-6-methyl-4-oxochromen-8-yl)amino]phenyl]sulfonyl-2-phenylacetamide.
What is the SMILES notation for N-[2-[ethyl-(2-isoindol-2-yl-6-methyl-4-oxochromen-8-yl)amino]phenyl]sulfonyl-2-phenylacetamide?
The canonical SMILES for N-[2-[ethyl-(2-isoindol-2-yl-6-methyl-4-oxochromen-8-yl)amino]phenyl]sulfonyl-2-phenylacetamide is CCN(c1ccccc1S(=O)(=O)NC(=O)Cc1ccccc1)c1cc(C)cc2c(=O)cc(-n3cc4ccccc4c3)oc12.
What is the InChIKey of N-[2-[ethyl-(2-isoindol-2-yl-6-methyl-4-oxochromen-8-yl)amino]phenyl]sulfonyl-2-phenylacetamide?
The InChIKey is AXUSLVMGDXLBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N3O5S/c1-3-37(28-15-9-10-16-31(28)43(40,41)35-32(39)19-24-11-5-4-6-12-24)29-18-23(2)17-27-30(38)20-33(42-34(27)29)36-21-25-13-7-8-14-26(25)22-36/h4-18,20-22H,3,19H2,1-2H3,(H,35,39).
What are the key properties of N-[2-[ethyl-(2-isoindol-2-yl-6-methyl-4-oxochromen-8-yl)amino]phenyl]sulfonyl-2-phenylacetamide?
N-[2-[ethyl-(2-isoindol-2-yl-6-methyl-4-oxochromen-8-yl)amino]phenyl]sulfonyl-2-phenylacetamide has a molecular weight of 591.69 g/mol, XLogP of 6.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[ethyl-(2-isoindol-2-yl-6-methyl-4-oxochromen-8-yl)amino]phenyl]sulfonyl-2-phenylacetamide is sourced from PubChem (CID 166772995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).