N-[6-(2,3-Difluoro-phenylsulfanyl)-1-oxo-indan-5-yl]-methanesulfonamide

C16H13F2NO3S2 — CID 44387158

IUPACN-[6-(2,3-difluorophenyl)sulfanyl-1-oxo-2,3-dihydroinden-5-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1=C(C=C2C(=C1)CCC2=O)SC3=CC=CC(=C3F)F
InChIInChI=1S/C16H13F2NO3S2/c1-24(21,22)19-12-7-9-5-6-13(20)10(9)8-15(12)23-14-4-2-3-11(17)16(14)18/h2-4,7-8,19H,5-6H2,1H3
InChIKeyFBWPNNUXDCEDTG-UHFFFAOYSA-N
MW369.40 g/mol
LogP2.90
Rot. Bonds4

About N-[6-(2,3-Difluoro-phenylsulfanyl)-1-oxo-indan-5-yl]-methanesulfonamide

N-[6-(2,3-Difluoro-phenylsulfanyl)-1-oxo-indan-5-yl]-methanesulfonamide (PubChem CID 44387158) has the molecular formula C16H13F2NO3S2 and a molecular weight of 369.40 g/mol. Its IUPAC name is N-[6-(2,3-difluorophenyl)sulfanyl-1-oxo-2,3-dihydroinden-5-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[6-(2,3-Difluoro-phenylsulfanyl)-1-oxo-indan-5-yl]-methanesulfonamide
PubChem CID44387158
Molecular FormulaC16H13F2NO3S2
Molecular Weight369.40 g/mol
Exact Mass369.03
IUPAC NameN-[6-(2,3-difluorophenyl)sulfanyl-1-oxo-2,3-dihydroinden-5-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1=C(C=C2C(=C1)CCC2=O)SC3=CC=CC(=C3F)F
InChIInChI=1S/C16H13F2NO3S2/c1-24(21,22)19-12-7-9-5-6-13(20)10(9)8-15(12)23-14-4-2-3-11(17)16(14)18/h2-4,7-8,19H,5-6H2,1H3
InChIKeyFBWPNNUXDCEDTG-UHFFFAOYSA-N
XLogP2.90
TPSA96.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity580

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-(2,3-Difluoro-phenylsulfanyl)-1-oxo-indan-5-yl]-methanesulfonamide?
The IUPAC name of N-[6-(2,3-Difluoro-phenylsulfanyl)-1-oxo-indan-5-yl]-methanesulfonamide (CID 44387158) is N-[6-(2,3-difluorophenyl)sulfanyl-1-oxo-2,3-dihydroinden-5-yl]methanesulfonamide.
What is the SMILES notation for N-[6-(2,3-Difluoro-phenylsulfanyl)-1-oxo-indan-5-yl]-methanesulfonamide?
The canonical SMILES for N-[6-(2,3-Difluoro-phenylsulfanyl)-1-oxo-indan-5-yl]-methanesulfonamide is CS(=O)(=O)NC1=C(C=C2C(=C1)CCC2=O)SC3=CC=CC(=C3F)F.
What is the InChIKey of N-[6-(2,3-Difluoro-phenylsulfanyl)-1-oxo-indan-5-yl]-methanesulfonamide?
The InChIKey is FBWPNNUXDCEDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2NO3S2/c1-24(21,22)19-12-7-9-5-6-13(20)10(9)8-15(12)23-14-4-2-3-11(17)16(14)18/h2-4,7-8,19H,5-6H2,1H3.
What are the key properties of N-[6-(2,3-Difluoro-phenylsulfanyl)-1-oxo-indan-5-yl]-methanesulfonamide?
N-[6-(2,3-Difluoro-phenylsulfanyl)-1-oxo-indan-5-yl]-methanesulfonamide has a molecular weight of 369.40 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2,3-Difluoro-phenylsulfanyl)-1-oxo-indan-5-yl]-methanesulfonamide is sourced from PubChem (CID 44387158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).