N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide

C21H25FN2O3S — CID 133188841

IUPACN-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide
SMILESCC(NC(=O)C(C)N(c1ccc(F)cc1)S(C)(=O)=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C21H25FN2O3S/c1-14(17-8-7-16-5-4-6-18(16)13-17)23-21(25)15(2)24(28(3,26)27)20-11-9-19(22)10-12-20/h7-15H,4-6H2,1-3H3,(H,23,25)
InChIKeyWLQOGMJCZWLCIB-UHFFFAOYSA-N
MW404.51 g/mol
LogP3.35
Rot. Bonds6

About N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide

N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide (PubChem CID 133188841) has the molecular formula C21H25FN2O3S and a molecular weight of 404.51 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide
PubChem CID133188841
Molecular FormulaC21H25FN2O3S
Molecular Weight404.51 g/mol
Exact Mass404.16
IUPAC NameN-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide
SMILESCC(NC(=O)C(C)N(c1ccc(F)cc1)S(C)(=O)=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C21H25FN2O3S/c1-14(17-8-7-16-5-4-6-18(16)13-17)23-21(25)15(2)24(28(3,26)27)20-11-9-19(22)10-12-20/h7-15H,4-6H2,1-3H3,(H,23,25)
InChIKeyWLQOGMJCZWLCIB-UHFFFAOYSA-N
XLogP3.35
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide
CID 125063586
(2R)-2-(4-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide
CID 125064120
(2R)-2-(4-methyl-N-methylsulfonylanilino)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide
CID 125064121
2-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide
CID 133190888
(2R)-N-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 125081372
2-(4-fluoro-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide
CID 133190723
(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide
CID 125063750
(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
CID 28575427
(2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]propanamide
CID 125077284
N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide
CID 133185873
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)ethyl]propanamide
CID 94012958
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]propanamide
CID 94012957

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide?
The IUPAC name of N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide (CID 133188841) is N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide.
What is the SMILES notation for N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide?
The canonical SMILES for N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide is CC(NC(=O)C(C)N(c1ccc(F)cc1)S(C)(=O)=O)c1ccc2c(c1)CCC2.
What is the InChIKey of N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide?
The InChIKey is WLQOGMJCZWLCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O3S/c1-14(17-8-7-16-5-4-6-18(16)13-17)23-21(25)15(2)24(28(3,26)27)20-11-9-19(22)10-12-20/h7-15H,4-6H2,1-3H3,(H,23,25).
What are the key properties of N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide?
N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide has a molecular weight of 404.51 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 133188841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).