2-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylbenzamide

C28H27N3O5S — CID 156876561

IUPAC2-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylbenzamide
SMILESCc1cc([C@@H](C)Nc2ccccc2C(=O)NS(C)(=O)=O)c2oc(N3Cc4ccccc4C3)cc(=O)c2c1
InChIInChI=1S/C28H27N3O5S/c1-17-12-22(18(2)29-24-11-7-6-10-21(24)28(33)30-37(3,34)35)27-23(13-17)25(32)14-26(36-27)31-15-19-8-4-5-9-20(19)16-31/h4-14,18,29H,15-16H2,1-3H3,(H,30,33)/t18-/m1/s1
InChIKeyYVQXNDQKNLSEFF-GOSISDBHSA-N
MW517.61 g/mol
LogP4.48
Rot. Bonds6

About 2-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylbenzamide

2-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylbenzamide (PubChem CID 156876561) has the molecular formula C28H27N3O5S and a molecular weight of 517.61 g/mol. Its IUPAC name is 2-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name2-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylbenzamide
PubChem CID156876561
Molecular FormulaC28H27N3O5S
Molecular Weight517.61 g/mol
Exact Mass517.17
IUPAC Name2-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylbenzamide
SMILESCc1cc([C@@H](C)Nc2ccccc2C(=O)NS(C)(=O)=O)c2oc(N3Cc4ccccc4C3)cc(=O)c2c1
InChIInChI=1S/C28H27N3O5S/c1-17-12-22(18(2)29-24-11-7-6-10-21(24)28(33)30-37(3,34)35)27-23(13-17)25(32)14-26(36-27)31-15-19-8-4-5-9-20(19)16-31/h4-14,18,29H,15-16H2,1-3H3,(H,30,33)/t18-/m1/s1
InChIKeyYVQXNDQKNLSEFF-GOSISDBHSA-N
XLogP4.48
TPSA108.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.61
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylbenzamide with MolForge

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Related Compounds

methyl 2-[1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoate
CID 166035157
6-chloro-3-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 156876197
2-[[(1R)-1-[2-(4-chloropiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 156876446
2-[[(1R)-1-[2-(3-cyanoazetidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 156876758
8-[1-[2-(dihydroxymethyl)anilino]ethyl]-6-methyl-2-(4-methylpiperazin-1-yl)chromen-4-one
CID 166778626
2-[1-[6-methyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 156876398
5-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]-2-(trifluoromethyl)pyrimidine-4-carboxylic acid
CID 156876708
[[2-[1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]phenyl]sulfonyl-(2-phenylacetyl)amino] 2,2,2-trifluoroacetate
CID 168861137
2-[1-[6-methyl-4-oxo-2-(triazol-2-yl)chromen-8-yl]ethylamino]benzoic acid
CID 166111528
2-chloro-5-[1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-1,3-thiazole-4-carboxylic acid
CID 156876522
2-[1-[2-(1-fluoro-3-azabicyclo[3.1.1]heptan-3-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 156876498
2-[1-[2-(5-cyano-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-5-fluorobenzoic acid
CID 156876350

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylbenzamide?
The IUPAC name of 2-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylbenzamide (CID 156876561) is 2-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylbenzamide.
What is the SMILES notation for 2-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylbenzamide?
The canonical SMILES for 2-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylbenzamide is Cc1cc([C@@H](C)Nc2ccccc2C(=O)NS(C)(=O)=O)c2oc(N3Cc4ccccc4C3)cc(=O)c2c1.
What is the InChIKey of 2-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylbenzamide?
The InChIKey is YVQXNDQKNLSEFF-GOSISDBHSA-N. The full InChI is InChI=1S/C28H27N3O5S/c1-17-12-22(18(2)29-24-11-7-6-10-21(24)28(33)30-37(3,34)35)27-23(13-17)25(32)14-26(36-27)31-15-19-8-4-5-9-20(19)16-31/h4-14,18,29H,15-16H2,1-3H3,(H,30,33)/t18-/m1/s1.
What are the key properties of 2-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylbenzamide?
2-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylbenzamide has a molecular weight of 517.61 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylbenzamide is sourced from PubChem (CID 156876561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).