2-(2-bromo-N-methylsulfonylanilino)-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide

C21H25BrN2O4S — CID 43896217

IUPAC2-(2-bromo-N-methylsulfonylanilino)-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide
SMILESCc1ccc2c(c1)OC(C)(C)CC2NC(=O)CN(c1ccccc1Br)S(C)(=O)=O
InChIInChI=1S/C21H25BrN2O4S/c1-14-9-10-15-17(12-21(2,3)28-19(15)11-14)23-20(25)13-24(29(4,26)27)18-8-6-5-7-16(18)22/h5-11,17H,12-13H2,1-4H3,(H,23,25)
InChIKeyKCOCKJDZUFTYAJ-UHFFFAOYSA-N
MW481.41 g/mol
LogP3.94
Rot. Bonds5

About 2-(2-bromo-N-methylsulfonylanilino)-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide

2-(2-bromo-N-methylsulfonylanilino)-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide (PubChem CID 43896217) has the molecular formula C21H25BrN2O4S and a molecular weight of 481.41 g/mol. Its IUPAC name is 2-(2-bromo-N-methylsulfonylanilino)-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide.

Molecular Properties

Compound Name2-(2-bromo-N-methylsulfonylanilino)-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide
PubChem CID43896217
Molecular FormulaC21H25BrN2O4S
Molecular Weight481.41 g/mol
Exact Mass480.07
IUPAC Name2-(2-bromo-N-methylsulfonylanilino)-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide
SMILESCc1ccc2c(c1)OC(C)(C)CC2NC(=O)CN(c1ccccc1Br)S(C)(=O)=O
InChIInChI=1S/C21H25BrN2O4S/c1-14-9-10-15-17(12-21(2,3)28-19(15)11-14)23-20(25)13-24(29(4,26)27)18-8-6-5-7-16(18)22/h5-11,17H,12-13H2,1-4H3,(H,23,25)
InChIKeyKCOCKJDZUFTYAJ-UHFFFAOYSA-N
XLogP3.94
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.41
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-chloro-N-methylsulfonylanilino)-N-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]acetamide
CID 30219598
2-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]acetamide
CID 30225114
2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43895274
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
2-[N-(benzenesulfonyl)-2-chloroanilino]-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43892200
2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43895703
2-(2,4,5-trichloro-N-methylsulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43898435
2-(N-methylsulfonyl-4-phenoxyanilino)-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43896181
2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]acetamide
CID 30253193
2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(4R)-2,2,6-trimethyl-3,4-dihydrochromen-4-yl]acetamide
CID 30218964
2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43894201

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-N-methylsulfonylanilino)-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide?
The IUPAC name of 2-(2-bromo-N-methylsulfonylanilino)-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide (CID 43896217) is 2-(2-bromo-N-methylsulfonylanilino)-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide.
What is the SMILES notation for 2-(2-bromo-N-methylsulfonylanilino)-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide?
The canonical SMILES for 2-(2-bromo-N-methylsulfonylanilino)-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide is Cc1ccc2c(c1)OC(C)(C)CC2NC(=O)CN(c1ccccc1Br)S(C)(=O)=O.
What is the InChIKey of 2-(2-bromo-N-methylsulfonylanilino)-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide?
The InChIKey is KCOCKJDZUFTYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O4S/c1-14-9-10-15-17(12-21(2,3)28-19(15)11-14)23-20(25)13-24(29(4,26)27)18-8-6-5-7-16(18)22/h5-11,17H,12-13H2,1-4H3,(H,23,25).
What are the key properties of 2-(2-bromo-N-methylsulfonylanilino)-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide?
2-(2-bromo-N-methylsulfonylanilino)-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide has a molecular weight of 481.41 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-N-methylsulfonylanilino)-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide is sourced from PubChem (CID 43896217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).