N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-(2-fluoro-N-methylsulfonylanilino)acetamide

C20H23FN2O4S — CID 30221696

IUPACN-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-(2-fluoro-N-methylsulfonylanilino)acetamide
SMILESCC1(C)C[C@H](NC(=O)CN(c2ccccc2F)S(C)(=O)=O)c2ccccc2O1
InChIInChI=1S/C20H23FN2O4S/c1-20(2)12-16(14-8-4-7-11-18(14)27-20)22-19(24)13-23(28(3,25)26)17-10-6-5-9-15(17)21/h4-11,16H,12-13H2,1-3H3,(H,22,24)/t16-/m0/s1
InChIKeyXMSHWQXTCYLYOG-INIZCTEOSA-N
MW406.48 g/mol
LogP3.01
Rot. Bonds5

About N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-(2-fluoro-N-methylsulfonylanilino)acetamide

N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-(2-fluoro-N-methylsulfonylanilino)acetamide (PubChem CID 30221696) has the molecular formula C20H23FN2O4S and a molecular weight of 406.48 g/mol. Its IUPAC name is N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-(2-fluoro-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-(2-fluoro-N-methylsulfonylanilino)acetamide
PubChem CID30221696
Molecular FormulaC20H23FN2O4S
Molecular Weight406.48 g/mol
Exact Mass406.14
IUPAC NameN-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-(2-fluoro-N-methylsulfonylanilino)acetamide
SMILESCC1(C)C[C@H](NC(=O)CN(c2ccccc2F)S(C)(=O)=O)c2ccccc2O1
InChIInChI=1S/C20H23FN2O4S/c1-20(2)12-16(14-8-4-7-11-18(14)27-20)22-19(24)13-23(28(3,25)26)17-10-6-5-9-15(17)21/h4-11,16H,12-13H2,1-3H3,(H,22,24)/t16-/m0/s1
InChIKeyXMSHWQXTCYLYOG-INIZCTEOSA-N
XLogP3.01
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,4-difluoro-N-methylsulfonylanilino)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 132667340
N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-(2-methoxy-N-methylsulfonylanilino)acetamide
CID 30243362
N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-(2,4-dimethyl-N-methylsulfonylanilino)acetamide
CID 43895234
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]acetamide
CID 30245869
N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-(4-ethyl-N-methylsulfonylanilino)acetamide
CID 30242407
2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]acetamide
CID 30220856
N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetamide
CID 100507733
2-(3-bromo-N-methylsulfonylanilino)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43895482
2-(2-chloro-N-methylsulfonylanilino)-N-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]acetamide
CID 30219598
2-(2-bromo-N-methylsulfonylanilino)-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43896217
2-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]acetamide
CID 30225114
4-(3,4-difluoro-N-methylsulfonylanilino)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)butanamide
CID 133224712

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-(2-fluoro-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-(2-fluoro-N-methylsulfonylanilino)acetamide (CID 30221696) is N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-(2-fluoro-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-(2-fluoro-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-(2-fluoro-N-methylsulfonylanilino)acetamide is CC1(C)C[C@H](NC(=O)CN(c2ccccc2F)S(C)(=O)=O)c2ccccc2O1.
What is the InChIKey of N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-(2-fluoro-N-methylsulfonylanilino)acetamide?
The InChIKey is XMSHWQXTCYLYOG-INIZCTEOSA-N. The full InChI is InChI=1S/C20H23FN2O4S/c1-20(2)12-16(14-8-4-7-11-18(14)27-20)22-19(24)13-23(28(3,25)26)17-10-6-5-9-15(17)21/h4-11,16H,12-13H2,1-3H3,(H,22,24)/t16-/m0/s1.
What are the key properties of N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-(2-fluoro-N-methylsulfonylanilino)acetamide?
N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-(2-fluoro-N-methylsulfonylanilino)acetamide has a molecular weight of 406.48 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-(2-fluoro-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 30221696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).