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

C20H22ClFN2O3S — CID 133188770

IUPAC2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]acetamide
SMILESCC(NC(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C20H22ClFN2O3S/c1-13(15-7-6-14-4-3-5-16(14)10-15)23-20(25)12-24(28(2,26)27)17-8-9-19(22)18(21)11-17/h6-11,13H,3-5,12H2,1-2H3,(H,23,25)
InChIKeyBTWONZQZMQGUOZ-UHFFFAOYSA-N
MW424.93 g/mol
LogP3.61
Rot. Bonds6

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

2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]acetamide (PubChem CID 133188770) has the molecular formula C20H22ClFN2O3S and a molecular weight of 424.93 g/mol. Its IUPAC name is 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]acetamide
PubChem CID133188770
Molecular FormulaC20H22ClFN2O3S
Molecular Weight424.93 g/mol
Exact Mass424.10
IUPAC Name2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]acetamide
SMILESCC(NC(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C20H22ClFN2O3S/c1-13(15-7-6-14-4-3-5-16(14)10-15)23-20(25)12-24(28(2,26)27)17-8-9-19(22)18(21)11-17/h6-11,13H,3-5,12H2,1-2H3,(H,23,25)
InChIKeyBTWONZQZMQGUOZ-UHFFFAOYSA-N
XLogP3.61
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]acetamide
CID 133188775
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]acetamide
CID 43916886
N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-(2-fluoro-N-methylsulfonylanilino)acetamide
CID 133188679
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 125063285
2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 133188156
2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 133188100
4-(4-chloro-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide
CID 133190835
2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 125064026
4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]butanamide
CID 125078061
2-[N-(benzenesulfonyl)-3,5-dichloroanilino]-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]acetamide
CID 133191964
2-(N-methylsulfonyl-3-nitroanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 133188208
N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetamide
CID 125079504

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]acetamide?
The IUPAC name of 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]acetamide (CID 133188770) is 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]acetamide.
What is the SMILES notation for 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]acetamide?
The canonical SMILES for 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]acetamide is CC(NC(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O)c1ccc2c(c1)CCC2.
What is the InChIKey of 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]acetamide?
The InChIKey is BTWONZQZMQGUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN2O3S/c1-13(15-7-6-14-4-3-5-16(14)10-15)23-20(25)12-24(28(2,26)27)17-8-9-19(22)18(21)11-17/h6-11,13H,3-5,12H2,1-2H3,(H,23,25).
What are the key properties of 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]acetamide?
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]acetamide has a molecular weight of 424.93 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]acetamide is sourced from PubChem (CID 133188770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).