2-[2-[[(1R)-1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethyl]amino]phenyl]sulfonylacetamide

C29H28N4O5S — CID 175900473

IUPAC2-[2-[[(1R)-1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethyl]amino]phenyl]sulfonylacetamide
SMILESCc1cc([C@@H](C)Nc2ccccc2S(=O)(=O)CC(N)=O)c2oc(-c3ccc4nn(C)cc4c3)c(C)c(=O)c2c1
InChIInChI=1S/C29H28N4O5S/c1-16-11-21(18(3)31-24-7-5-6-8-25(24)39(36,37)15-26(30)34)29-22(12-16)27(35)17(2)28(38-29)19-9-10-23-20(13-19)14-33(4)32-23/h5-14,18,31H,15H2,1-4H3,(H2,30,34)/t18-/m1/s1
InChIKeyNCWWZFZLHSKPHO-GOSISDBHSA-N
MW544.63 g/mol
LogP4.40
Rot. Bonds7

About 2-[2-[[(1R)-1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethyl]amino]phenyl]sulfonylacetamide

2-[2-[[(1R)-1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethyl]amino]phenyl]sulfonylacetamide (PubChem CID 175900473) has the molecular formula C29H28N4O5S and a molecular weight of 544.63 g/mol. Its IUPAC name is 2-[2-[[(1R)-1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethyl]amino]phenyl]sulfonylacetamide.

Molecular Properties

Compound Name2-[2-[[(1R)-1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethyl]amino]phenyl]sulfonylacetamide
PubChem CID175900473
Molecular FormulaC29H28N4O5S
Molecular Weight544.63 g/mol
Exact Mass544.18
IUPAC Name2-[2-[[(1R)-1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethyl]amino]phenyl]sulfonylacetamide
SMILESCc1cc([C@@H](C)Nc2ccccc2S(=O)(=O)CC(N)=O)c2oc(-c3ccc4nn(C)cc4c3)c(C)c(=O)c2c1
InChIInChI=1S/C29H28N4O5S/c1-16-11-21(18(3)31-24-7-5-6-8-25(24)39(36,37)15-26(30)34)29-22(12-16)27(35)17(2)28(38-29)19-9-10-23-20(13-19)14-33(4)32-23/h5-14,18,31H,15H2,1-4H3,(H2,30,34)/t18-/m1/s1
InChIKeyNCWWZFZLHSKPHO-GOSISDBHSA-N
XLogP4.40
TPSA137.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.63
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

6-chloro-3-[1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid
CID 166147331
3,6-dimethyl-2-(2-methylindazol-5-yl)-8-[1-[[2-(trifluoromethyl)-3-pyridinyl]amino]ethyl]chromen-4-one
CID 170671094
tert-butyl N-[[3-[1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethylamino]-6-methylpyridine-2-carbonyl]amino]carbamate
CID 170339335
2-[2-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]phenyl]sulfonylacetamide
CID 175416420
3-[5-chloro-2-[[(1R)-1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethyl]amino]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 170671076
3,6-dimethyl-2-(1-methylpyrrol-3-yl)-8-[(1R)-1-[2-(2H-tetrazol-5-yl)anilino]ethyl]chromen-4-one
CID 174170721
tert-butyl 2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]benzoate
CID 169270172
2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N,N-diethylbenzamide
CID 169270128
3,6-dimethyl-8-[(1R)-1-(2-methylanilino)ethyl]-2-phenylchromen-4-one
CID 169269773
6-chloro-3-[[(1R)-1-[6-methyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethyl]amino]pyridine-2-sulfonamide
CID 170417983
2-[(1R)-1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethoxy]-6-fluorobenzonitrile
CID 171611065
4-[2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]phenyl]-1-methylpyridin-2-one
CID 174202182

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(1R)-1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethyl]amino]phenyl]sulfonylacetamide?
The IUPAC name of 2-[2-[[(1R)-1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethyl]amino]phenyl]sulfonylacetamide (CID 175900473) is 2-[2-[[(1R)-1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethyl]amino]phenyl]sulfonylacetamide.
What is the SMILES notation for 2-[2-[[(1R)-1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethyl]amino]phenyl]sulfonylacetamide?
The canonical SMILES for 2-[2-[[(1R)-1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethyl]amino]phenyl]sulfonylacetamide is Cc1cc([C@@H](C)Nc2ccccc2S(=O)(=O)CC(N)=O)c2oc(-c3ccc4nn(C)cc4c3)c(C)c(=O)c2c1.
What is the InChIKey of 2-[2-[[(1R)-1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethyl]amino]phenyl]sulfonylacetamide?
The InChIKey is NCWWZFZLHSKPHO-GOSISDBHSA-N. The full InChI is InChI=1S/C29H28N4O5S/c1-16-11-21(18(3)31-24-7-5-6-8-25(24)39(36,37)15-26(30)34)29-22(12-16)27(35)17(2)28(38-29)19-9-10-23-20(13-19)14-33(4)32-23/h5-14,18,31H,15H2,1-4H3,(H2,30,34)/t18-/m1/s1.
What are the key properties of 2-[2-[[(1R)-1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethyl]amino]phenyl]sulfonylacetamide?
2-[2-[[(1R)-1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethyl]amino]phenyl]sulfonylacetamide has a molecular weight of 544.63 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(1R)-1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethyl]amino]phenyl]sulfonylacetamide is sourced from PubChem (CID 175900473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).