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2-[(4-cyanophenyl)methylsulfonyl]-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]acetamide

C19H18N2O3S2 — CID 51955656

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[(4-cyanophenyl)methylsulfonyl]-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]acetamide
SMILESN#Cc1ccc(CS(=O)(=O)CC(=O)N[C@@H]2CCSc3ccccc32)cc1
InChIInChI=1S/C19H18N2O3S2/c20-11-14-5-7-15(8-6-14)12-26(23,24)13-19(22)21-17-9-10-25-18-4-2-1-3-16(17)18/h1-8,17H,9-10,12-13H2,(H,21,22)/t17-/m1/s1
InChIKeyZKRHMJWRJUWVCY-QGZVFWFLSA-N
MW386.50 g/mol
LogP2.83
Rot. Bonds5

About 2-[(4-cyanophenyl)methylsulfonyl]-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]acetamide

2-[(4-cyanophenyl)methylsulfonyl]-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]acetamide (PubChem CID 51955656) has the molecular formula C19H18N2O3S2 and a molecular weight of 386.50 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)methylsulfonyl]-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]acetamide.

Molecular Properties

Compound Name2-[(4-cyanophenyl)methylsulfonyl]-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]acetamide
PubChem CID51955656
Molecular FormulaC19H18N2O3S2
Molecular Weight386.50 g/mol
Exact Mass386.08
IUPAC Name2-[(4-cyanophenyl)methylsulfonyl]-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]acetamide
SMILESN#Cc1ccc(CS(=O)(=O)CC(=O)N[C@@H]2CCSc3ccccc32)cc1
InChIInChI=1S/C19H18N2O3S2/c20-11-14-5-7-15(8-6-14)12-26(23,24)13-19(22)21-17-9-10-25-18-4-2-1-3-16(17)18/h1-8,17H,9-10,12-13H2,(H,21,22)/t17-/m1/s1
InChIKeyZKRHMJWRJUWVCY-QGZVFWFLSA-N
XLogP2.83
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)methylsulfonyl]-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]acetamide?
The IUPAC name of 2-[(4-cyanophenyl)methylsulfonyl]-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]acetamide (CID 51955656) is 2-[(4-cyanophenyl)methylsulfonyl]-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]acetamide.
What is the SMILES notation for 2-[(4-cyanophenyl)methylsulfonyl]-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]acetamide?
The canonical SMILES for 2-[(4-cyanophenyl)methylsulfonyl]-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]acetamide is N#Cc1ccc(CS(=O)(=O)CC(=O)N[C@@H]2CCSc3ccccc32)cc1.
What is the InChIKey of 2-[(4-cyanophenyl)methylsulfonyl]-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]acetamide?
The InChIKey is ZKRHMJWRJUWVCY-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H18N2O3S2/c20-11-14-5-7-15(8-6-14)12-26(23,24)13-19(22)21-17-9-10-25-18-4-2-1-3-16(17)18/h1-8,17H,9-10,12-13H2,(H,21,22)/t17-/m1/s1.
What are the key properties of 2-[(4-cyanophenyl)methylsulfonyl]-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]acetamide?
2-[(4-cyanophenyl)methylsulfonyl]-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]acetamide has a molecular weight of 386.50 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanophenyl)methylsulfonyl]-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]acetamide is sourced from PubChem (CID 51955656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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