2-[3-[(4-bromophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxy-N-methylsulfonylacetamide

C21H20BrNO6S — CID 24797726

IUPAC2-[3-[(4-bromophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxy-N-methylsulfonylacetamide
SMILESCc1cc(OCC(=O)NS(C)(=O)=O)c2c(C)c(Cc3ccc(Br)cc3)c(=O)oc2c1
InChIInChI=1S/C21H20BrNO6S/c1-12-8-17(28-11-19(24)23-30(3,26)27)20-13(2)16(21(25)29-18(20)9-12)10-14-4-6-15(22)7-5-14/h4-9H,10-11H2,1-3H3,(H,23,24)
InChIKeyKTNKHCLJOAPGEL-UHFFFAOYSA-N
MW494.36 g/mol
LogP3.22
Rot. Bonds6

About 2-[3-[(4-bromophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxy-N-methylsulfonylacetamide

2-[3-[(4-bromophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxy-N-methylsulfonylacetamide (PubChem CID 24797726) has the molecular formula C21H20BrNO6S and a molecular weight of 494.36 g/mol. Its IUPAC name is 2-[3-[(4-bromophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxy-N-methylsulfonylacetamide.

Molecular Properties

Compound Name2-[3-[(4-bromophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxy-N-methylsulfonylacetamide
PubChem CID24797726
Molecular FormulaC21H20BrNO6S
Molecular Weight494.36 g/mol
Exact Mass493.02
IUPAC Name2-[3-[(4-bromophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxy-N-methylsulfonylacetamide
SMILESCc1cc(OCC(=O)NS(C)(=O)=O)c2c(C)c(Cc3ccc(Br)cc3)c(=O)oc2c1
InChIInChI=1S/C21H20BrNO6S/c1-12-8-17(28-11-19(24)23-30(3,26)27)20-13(2)16(21(25)29-18(20)9-12)10-14-4-6-15(22)7-5-14/h4-9H,10-11H2,1-3H3,(H,23,24)
InChIKeyKTNKHCLJOAPGEL-UHFFFAOYSA-N
XLogP3.22
TPSA102.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.36
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

2-[3-[(4-bromophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxyacetic acid
CID 24797643
5-[2-(4-bromophenyl)-2-oxoethoxy]-3,4,7-trimethylchromen-2-one
CID 3710659
ethyl 2-[3-[(4-cyanophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxyacetate
CID 91050170
prop-2-enyl 2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxyacetate
CID 4914747
2-[3-[(3-chlorophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxyacetic acid
CID 24797548
(2S)-2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxypropanoic acid
CID 1342333
2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide
CID 4895545
(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl) 4-(phenylmethoxycarbonylamino)butanoate
CID 3681079
2-[4,7-dimethyl-5-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]-N-(3-hydroxypropyl)acetamide
CID 8016200
methyl 2-[4,7-dimethyl-5-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]acetate
CID 974162
4-[(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)methyl]benzonitrile
CID 87816608
2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]-N-[(4-methylphenyl)methyl]acetamide
CID 3724496

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-bromophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxy-N-methylsulfonylacetamide?
The IUPAC name of 2-[3-[(4-bromophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxy-N-methylsulfonylacetamide (CID 24797726) is 2-[3-[(4-bromophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxy-N-methylsulfonylacetamide.
What is the SMILES notation for 2-[3-[(4-bromophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxy-N-methylsulfonylacetamide?
The canonical SMILES for 2-[3-[(4-bromophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxy-N-methylsulfonylacetamide is Cc1cc(OCC(=O)NS(C)(=O)=O)c2c(C)c(Cc3ccc(Br)cc3)c(=O)oc2c1.
What is the InChIKey of 2-[3-[(4-bromophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxy-N-methylsulfonylacetamide?
The InChIKey is KTNKHCLJOAPGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrNO6S/c1-12-8-17(28-11-19(24)23-30(3,26)27)20-13(2)16(21(25)29-18(20)9-12)10-14-4-6-15(22)7-5-14/h4-9H,10-11H2,1-3H3,(H,23,24).
What are the key properties of 2-[3-[(4-bromophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxy-N-methylsulfonylacetamide?
2-[3-[(4-bromophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxy-N-methylsulfonylacetamide has a molecular weight of 494.36 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-bromophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxy-N-methylsulfonylacetamide is sourced from PubChem (CID 24797726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).