N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxamide

C16H18FN3O3S2 — CID 51272867

IUPACN-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxamide
SMILESCNS(=O)(=O)c1cc(C(=O)NC2CCSc3ccc(F)cc32)n(C)c1
InChIInChI=1S/C16H18FN3O3S2/c1-18-25(22,23)11-8-14(20(2)9-11)16(21)19-13-5-6-24-15-4-3-10(17)7-12(13)15/h3-4,7-9,13,18H,5-6H2,1-2H3,(H,19,21)
InChIKeyGPGIDWWRUVBDSE-UHFFFAOYSA-N
MW383.47 g/mol
LogP2.04
Rot. Bonds4

About N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxamide

N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxamide (PubChem CID 51272867) has the molecular formula C16H18FN3O3S2 and a molecular weight of 383.47 g/mol. Its IUPAC name is N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxamide
PubChem CID51272867
Molecular FormulaC16H18FN3O3S2
Molecular Weight383.47 g/mol
Exact Mass383.08
IUPAC NameN-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxamide
SMILESCNS(=O)(=O)c1cc(C(=O)NC2CCSc3ccc(F)cc32)n(C)c1
InChIInChI=1S/C16H18FN3O3S2/c1-18-25(22,23)11-8-14(20(2)9-11)16(21)19-13-5-6-24-15-4-3-10(17)7-12(13)15/h3-4,7-9,13,18H,5-6H2,1-2H3,(H,19,21)
InChIKeyGPGIDWWRUVBDSE-UHFFFAOYSA-N
XLogP2.04
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxamide
CID 40895893
N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxamide
CID 17433637
N-cyclopentyl-1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxamide
CID 34366355
N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-methyl-5-methylsulfonylbenzamide
CID 51481709
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 47121346
N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3,5-dimethylbenzamide
CID 26468733
N-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-4-(methylsulfamoyl)benzamide
CID 56782488
3-chloro-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide
CID 26468668
4-ethyl-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide
CID 26468741
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-(methylsulfamoyl)benzamide
CID 41176413
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-5-(furan-2-ylmethylsulfamoyl)-2-methylbenzamide
CID 55440616
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide
CID 25490735

Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxamide?
The IUPAC name of N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxamide (CID 51272867) is N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxamide.
What is the SMILES notation for N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxamide?
The canonical SMILES for N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxamide is CNS(=O)(=O)c1cc(C(=O)NC2CCSc3ccc(F)cc32)n(C)c1.
What is the InChIKey of N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxamide?
The InChIKey is GPGIDWWRUVBDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O3S2/c1-18-25(22,23)11-8-14(20(2)9-11)16(21)19-13-5-6-24-15-4-3-10(17)7-12(13)15/h3-4,7-9,13,18H,5-6H2,1-2H3,(H,19,21).
What are the key properties of N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxamide?
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxamide has a molecular weight of 383.47 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxamide is sourced from PubChem (CID 51272867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).