N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2,4-dimethylbenzenesulfonamide

C17H18FNO2S2 — CID 42887686

IUPACN-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC2CCSc3ccc(F)cc32)c(C)c1
InChIInChI=1S/C17H18FNO2S2/c1-11-3-6-17(12(2)9-11)23(20,21)19-15-7-8-22-16-5-4-13(18)10-14(15)16/h3-6,9-10,15,19H,7-8H2,1-2H3
InChIKeySHEUISCFDRDROP-UHFFFAOYSA-N
MW351.47 g/mol
LogP3.96
Rot. Bonds3

About N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2,4-dimethylbenzenesulfonamide

N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2,4-dimethylbenzenesulfonamide (PubChem CID 42887686) has the molecular formula C17H18FNO2S2 and a molecular weight of 351.47 g/mol. Its IUPAC name is N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2,4-dimethylbenzenesulfonamide
PubChem CID42887686
Molecular FormulaC17H18FNO2S2
Molecular Weight351.47 g/mol
Exact Mass351.08
IUPAC NameN-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC2CCSc3ccc(F)cc32)c(C)c1
InChIInChI=1S/C17H18FNO2S2/c1-11-3-6-17(12(2)9-11)23(20,21)19-15-7-8-22-16-5-4-13(18)10-14(15)16/h3-6,9-10,15,19H,7-8H2,1-2H3
InChIKeySHEUISCFDRDROP-UHFFFAOYSA-N
XLogP3.96
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2,4-dimethylbenzenesulfonamide?
The IUPAC name of N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2,4-dimethylbenzenesulfonamide (CID 42887686) is N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC2CCSc3ccc(F)cc32)c(C)c1.
What is the InChIKey of N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2,4-dimethylbenzenesulfonamide?
The InChIKey is SHEUISCFDRDROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO2S2/c1-11-3-6-17(12(2)9-11)23(20,21)19-15-7-8-22-16-5-4-13(18)10-14(15)16/h3-6,9-10,15,19H,7-8H2,1-2H3.
What are the key properties of N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2,4-dimethylbenzenesulfonamide?
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2,4-dimethylbenzenesulfonamide has a molecular weight of 351.47 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 42887686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).