2-(3-bromo-N-methylsulfonylanilino)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide

C20H23BrN2O4S — CID 43895482

IUPAC2-(3-bromo-N-methylsulfonylanilino)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
SMILESCC1(C)CC(NC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)c2ccccc2O1
InChIInChI=1S/C20H23BrN2O4S/c1-20(2)12-17(16-9-4-5-10-18(16)27-20)22-19(24)13-23(28(3,25)26)15-8-6-7-14(21)11-15/h4-11,17H,12-13H2,1-3H3,(H,22,24)
InChIKeyKVWMTDOHZGQYTD-UHFFFAOYSA-N
MW467.39 g/mol
LogP3.63
Rot. Bonds5

About 2-(3-bromo-N-methylsulfonylanilino)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide

2-(3-bromo-N-methylsulfonylanilino)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide (PubChem CID 43895482) has the molecular formula C20H23BrN2O4S and a molecular weight of 467.39 g/mol. Its IUPAC name is 2-(3-bromo-N-methylsulfonylanilino)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide.

Molecular Properties

Compound Name2-(3-bromo-N-methylsulfonylanilino)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
PubChem CID43895482
Molecular FormulaC20H23BrN2O4S
Molecular Weight467.39 g/mol
Exact Mass466.06
IUPAC Name2-(3-bromo-N-methylsulfonylanilino)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
SMILESCC1(C)CC(NC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)c2ccccc2O1
InChIInChI=1S/C20H23BrN2O4S/c1-20(2)12-17(16-9-4-5-10-18(16)27-20)22-19(24)13-23(28(3,25)26)15-8-6-7-14(21)11-15/h4-11,17H,12-13H2,1-3H3,(H,22,24)
InChIKeyKVWMTDOHZGQYTD-UHFFFAOYSA-N
XLogP3.63
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.39
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-(4-ethyl-N-methylsulfonylanilino)acetamide
CID 30242407
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]acetamide
CID 30245869
N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-(2-fluoro-N-methylsulfonylanilino)acetamide
CID 30221696
N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-(2,4-dimethyl-N-methylsulfonylanilino)acetamide
CID 43895234
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]acetamide
CID 30219272
N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-(2-methoxy-N-methylsulfonylanilino)acetamide
CID 30243362
2-(2,4-difluoro-N-methylsulfonylanilino)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 132667340
2-(2-bromo-N-methylsulfonylanilino)-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43896217
2-(N-methylsulfonyl-3-nitroanilino)-N-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]acetamide
CID 30230657
2-(3-bromo-N-methylsulfonylanilino)-N-cyclopentylacetamide
CID 999619
2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]acetamide
CID 30253193
2-(3-bromo-N-methylsulfonylanilino)-N-cyclohexylacetamide
CID 1000068

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-N-methylsulfonylanilino)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide?
The IUPAC name of 2-(3-bromo-N-methylsulfonylanilino)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide (CID 43895482) is 2-(3-bromo-N-methylsulfonylanilino)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide.
What is the SMILES notation for 2-(3-bromo-N-methylsulfonylanilino)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide?
The canonical SMILES for 2-(3-bromo-N-methylsulfonylanilino)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide is CC1(C)CC(NC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)c2ccccc2O1.
What is the InChIKey of 2-(3-bromo-N-methylsulfonylanilino)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide?
The InChIKey is KVWMTDOHZGQYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O4S/c1-20(2)12-17(16-9-4-5-10-18(16)27-20)22-19(24)13-23(28(3,25)26)15-8-6-7-14(21)11-15/h4-11,17H,12-13H2,1-3H3,(H,22,24).
What are the key properties of 2-(3-bromo-N-methylsulfonylanilino)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide?
2-(3-bromo-N-methylsulfonylanilino)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide has a molecular weight of 467.39 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-N-methylsulfonylanilino)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide is sourced from PubChem (CID 43895482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).