2-[2-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]phenyl]sulfonylacetamide

C27H33N3O5S — CID 175416420

IUPAC2-[2-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]phenyl]sulfonylacetamide
SMILESCc1cc(C(C)Nc2ccccc2S(=O)(=O)CC(N)=O)c2oc(N3CCC(C)(C)CC3)cc(=O)c2c1
InChIInChI=1S/C27H33N3O5S/c1-17-13-19(18(2)29-21-7-5-6-8-23(21)36(33,34)16-24(28)32)26-20(14-17)22(31)15-25(35-26)30-11-9-27(3,4)10-12-30/h5-8,13-15,18,29H,9-12,16H2,1-4H3,(H2,28,32)
InChIKeyDYWHIEZFDMYYFT-UHFFFAOYSA-N
MW511.64 g/mol
LogP4.16
Rot. Bonds7

About 2-[2-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]phenyl]sulfonylacetamide

2-[2-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]phenyl]sulfonylacetamide (PubChem CID 175416420) has the molecular formula C27H33N3O5S and a molecular weight of 511.64 g/mol. Its IUPAC name is 2-[2-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]phenyl]sulfonylacetamide.

Molecular Properties

Compound Name2-[2-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]phenyl]sulfonylacetamide
PubChem CID175416420
Molecular FormulaC27H33N3O5S
Molecular Weight511.64 g/mol
Exact Mass511.21
IUPAC Name2-[2-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]phenyl]sulfonylacetamide
SMILESCc1cc(C(C)Nc2ccccc2S(=O)(=O)CC(N)=O)c2oc(N3CCC(C)(C)CC3)cc(=O)c2c1
InChIInChI=1S/C27H33N3O5S/c1-17-13-19(18(2)29-21-7-5-6-8-23(21)36(33,34)16-24(28)32)26-20(14-17)22(31)15-25(35-26)30-11-9-27(3,4)10-12-30/h5-8,13-15,18,29H,9-12,16H2,1-4H3,(H2,28,32)
InChIKeyDYWHIEZFDMYYFT-UHFFFAOYSA-N
XLogP4.16
TPSA122.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.64
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-1,3-benzodioxole-5-carboxylic acid
CID 156876585
2-[[(1R)-1-[2-(4-chloropiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 156876446
2-[1-[6-(cyanomethyl)-2-(4,4-dimethylpiperidin-1-yl)-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 169099494
2-[1-[6-methyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 156876398
3-bromo-6-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-2-fluorobenzoic acid
CID 156876455
4-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-1-methylpyrazole-3-carboxylic acid
CID 156876532
2-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-3-methoxybenzoic acid
CID 156876489
8-[1-[2-(dihydroxymethyl)anilino]ethyl]-6-methyl-2-(4-methylpiperazin-1-yl)chromen-4-one
CID 166778626
2-[2-[[(1R)-1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethyl]amino]phenyl]sulfonylacetamide
CID 175900473
3-[[(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]-5-fluoropyridine-2-carboxylic acid
CID 156876300
5-[2-[[(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]phenyl]-4-(trifluoromethyl)-1,2-oxazol-3-one
CID 156876711
2-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylbenzamide
CID 156876561

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]phenyl]sulfonylacetamide?
The IUPAC name of 2-[2-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]phenyl]sulfonylacetamide (CID 175416420) is 2-[2-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]phenyl]sulfonylacetamide.
What is the SMILES notation for 2-[2-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]phenyl]sulfonylacetamide?
The canonical SMILES for 2-[2-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]phenyl]sulfonylacetamide is Cc1cc(C(C)Nc2ccccc2S(=O)(=O)CC(N)=O)c2oc(N3CCC(C)(C)CC3)cc(=O)c2c1.
What is the InChIKey of 2-[2-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]phenyl]sulfonylacetamide?
The InChIKey is DYWHIEZFDMYYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O5S/c1-17-13-19(18(2)29-21-7-5-6-8-23(21)36(33,34)16-24(28)32)26-20(14-17)22(31)15-25(35-26)30-11-9-27(3,4)10-12-30/h5-8,13-15,18,29H,9-12,16H2,1-4H3,(H2,28,32).
What are the key properties of 2-[2-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]phenyl]sulfonylacetamide?
2-[2-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]phenyl]sulfonylacetamide has a molecular weight of 511.64 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]phenyl]sulfonylacetamide is sourced from PubChem (CID 175416420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).