N-[(1S)-1-(4-fluorophenyl)-3-(1-methyl-2,3-dihydro-1H-inden-2-yl)-2-oxopropyl]methanesulfonamide

C20H22FNO3S — CID 161092499

IUPACN-[(1S)-1-(4-fluorophenyl)-3-(1-methyl-2,3-dihydro-1H-inden-2-yl)-2-oxopropyl]methanesulfonamide
SMILESCC1c2ccccc2CC1CC(=O)[C@@H](NS(C)(=O)=O)c1ccc(F)cc1
InChIInChI=1S/C20H22FNO3S/c1-13-16(11-15-5-3-4-6-18(13)15)12-19(23)20(22-26(2,24)25)14-7-9-17(21)10-8-14/h3-10,13,16,20,22H,11-12H2,1-2H3/t13?,16?,20-/m0/s1
InChIKeyUHJDRJLGUHCFMH-SKMDKRRUSA-N
MW375.47 g/mol
LogP3.35
Rot. Bonds6

About N-[(1S)-1-(4-fluorophenyl)-3-(1-methyl-2,3-dihydro-1H-inden-2-yl)-2-oxopropyl]methanesulfonamide

N-[(1S)-1-(4-fluorophenyl)-3-(1-methyl-2,3-dihydro-1H-inden-2-yl)-2-oxopropyl]methanesulfonamide (PubChem CID 161092499) has the molecular formula C20H22FNO3S and a molecular weight of 375.47 g/mol. Its IUPAC name is N-[(1S)-1-(4-fluorophenyl)-3-(1-methyl-2,3-dihydro-1H-inden-2-yl)-2-oxopropyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-fluorophenyl)-3-(1-methyl-2,3-dihydro-1H-inden-2-yl)-2-oxopropyl]methanesulfonamide
PubChem CID161092499
Molecular FormulaC20H22FNO3S
Molecular Weight375.47 g/mol
Exact Mass375.13
IUPAC NameN-[(1S)-1-(4-fluorophenyl)-3-(1-methyl-2,3-dihydro-1H-inden-2-yl)-2-oxopropyl]methanesulfonamide
SMILESCC1c2ccccc2CC1CC(=O)[C@@H](NS(C)(=O)=O)c1ccc(F)cc1
InChIInChI=1S/C20H22FNO3S/c1-13-16(11-15-5-3-4-6-18(13)15)12-19(23)20(22-26(2,24)25)14-7-9-17(21)10-8-14/h3-10,13,16,20,22H,11-12H2,1-2H3/t13?,16?,20-/m0/s1
InChIKeyUHJDRJLGUHCFMH-SKMDKRRUSA-N
XLogP3.35
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-fluorophenyl)-3-(1-methyl-2,3-dihydro-1H-inden-2-yl)-2-oxopropyl]methanesulfonamide?
The IUPAC name of N-[(1S)-1-(4-fluorophenyl)-3-(1-methyl-2,3-dihydro-1H-inden-2-yl)-2-oxopropyl]methanesulfonamide (CID 161092499) is N-[(1S)-1-(4-fluorophenyl)-3-(1-methyl-2,3-dihydro-1H-inden-2-yl)-2-oxopropyl]methanesulfonamide.
What is the SMILES notation for N-[(1S)-1-(4-fluorophenyl)-3-(1-methyl-2,3-dihydro-1H-inden-2-yl)-2-oxopropyl]methanesulfonamide?
The canonical SMILES for N-[(1S)-1-(4-fluorophenyl)-3-(1-methyl-2,3-dihydro-1H-inden-2-yl)-2-oxopropyl]methanesulfonamide is CC1c2ccccc2CC1CC(=O)[C@@H](NS(C)(=O)=O)c1ccc(F)cc1.
What is the InChIKey of N-[(1S)-1-(4-fluorophenyl)-3-(1-methyl-2,3-dihydro-1H-inden-2-yl)-2-oxopropyl]methanesulfonamide?
The InChIKey is UHJDRJLGUHCFMH-SKMDKRRUSA-N. The full InChI is InChI=1S/C20H22FNO3S/c1-13-16(11-15-5-3-4-6-18(13)15)12-19(23)20(22-26(2,24)25)14-7-9-17(21)10-8-14/h3-10,13,16,20,22H,11-12H2,1-2H3/t13?,16?,20-/m0/s1.
What are the key properties of N-[(1S)-1-(4-fluorophenyl)-3-(1-methyl-2,3-dihydro-1H-inden-2-yl)-2-oxopropyl]methanesulfonamide?
N-[(1S)-1-(4-fluorophenyl)-3-(1-methyl-2,3-dihydro-1H-inden-2-yl)-2-oxopropyl]methanesulfonamide has a molecular weight of 375.47 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-[(1S)-1-(4-fluorophenyl)-3-(1-methyl-2,3-dihydro-1H-inden-2-yl)-2-oxopropyl]methanesulfonamide is sourced from PubChem (CID 161092499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).