N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-2-methylsulfonylbenzamide

C17H17NO3S2 — CID 8894216

IUPACN-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-2-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1ccccc1C(=O)N[C@H]1CCSc2ccccc21
InChIInChI=1S/C17H17NO3S2/c1-23(20,21)16-9-5-3-7-13(16)17(19)18-14-10-11-22-15-8-4-2-6-12(14)15/h2-9,14H,10-11H2,1H3,(H,18,19)/t14-/m0/s1
InChIKeyVCFSZZKLBIOVFX-AWEZNQCLSA-N
MW347.46 g/mol
LogP3.06
Rot. Bonds3

About N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-2-methylsulfonylbenzamide

N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-2-methylsulfonylbenzamide (PubChem CID 8894216) has the molecular formula C17H17NO3S2 and a molecular weight of 347.46 g/mol. Its IUPAC name is N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-2-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-2-methylsulfonylbenzamide
PubChem CID8894216
Molecular FormulaC17H17NO3S2
Molecular Weight347.46 g/mol
Exact Mass347.06
IUPAC NameN-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-2-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1ccccc1C(=O)N[C@H]1CCSc2ccccc21
InChIInChI=1S/C17H17NO3S2/c1-23(20,21)16-9-5-3-7-13(16)17(19)18-14-10-11-22-15-8-4-2-6-12(14)15/h2-9,14H,10-11H2,1H3,(H,18,19)/t14-/m0/s1
InChIKeyVCFSZZKLBIOVFX-AWEZNQCLSA-N
XLogP3.06
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,4-dihydro-2H-thiochromen-4-yl)-2-iodobenzamide
CID 51173241
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-2,5-dimethylthiophene-3-carboxamide
CID 8893170
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-2-(dimethylamino)pyridine-3-carboxamide
CID 39017514
N-(3,4-dihydro-2H-thiochromen-4-yl)-3-methylthiophene-2-carboxamide
CID 47106126
N-(3,4-dihydro-2H-thiochromen-4-yl)-4-oxo-1H-pyridine-3-carboxamide
CID 103336899
2-bromo-N-(3,4-dihydro-2H-thiochromen-4-yl)-5-methylbenzamide
CID 80958800
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide
CID 95976311
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(methylsulfonylmethyl)benzamide
CID 9117814
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-(methylsulfamoyl)benzamide
CID 41176413
2-ethylsulfonyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 8777527
4-chloro-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(dimethylsulfamoyl)benzamide
CID 41041121
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(dimethylsulfamoyl)benzamide
CID 7678486

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-2-methylsulfonylbenzamide?
The IUPAC name of N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-2-methylsulfonylbenzamide (CID 8894216) is N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-2-methylsulfonylbenzamide.
What is the SMILES notation for N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-2-methylsulfonylbenzamide?
The canonical SMILES for N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-2-methylsulfonylbenzamide is CS(=O)(=O)c1ccccc1C(=O)N[C@H]1CCSc2ccccc21.
What is the InChIKey of N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-2-methylsulfonylbenzamide?
The InChIKey is VCFSZZKLBIOVFX-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H17NO3S2/c1-23(20,21)16-9-5-3-7-13(16)17(19)18-14-10-11-22-15-8-4-2-6-12(14)15/h2-9,14H,10-11H2,1H3,(H,18,19)/t14-/m0/s1.
What are the key properties of N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-2-methylsulfonylbenzamide?
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-2-methylsulfonylbenzamide has a molecular weight of 347.46 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-2-methylsulfonylbenzamide is sourced from PubChem (CID 8894216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).