N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxamide

C16H18FN3O3S2 — CID 17433637

IUPACN-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxamide
SMILESCNS(=O)(=O)c1cc(C(=O)NC2CCSc3c(F)cccc32)n(C)c1
InChIInChI=1S/C16H18FN3O3S2/c1-18-25(22,23)10-8-14(20(2)9-10)16(21)19-13-6-7-24-15-11(13)4-3-5-12(15)17/h3-5,8-9,13,18H,6-7H2,1-2H3,(H,19,21)
InChIKeyOLXWAJJCXYXXJH-UHFFFAOYSA-N
MW383.47 g/mol
LogP2.04
Rot. Bonds4

About N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxamide

N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxamide (PubChem CID 17433637) has the molecular formula C16H18FN3O3S2 and a molecular weight of 383.47 g/mol. Its IUPAC name is N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxamide
PubChem CID17433637
Molecular FormulaC16H18FN3O3S2
Molecular Weight383.47 g/mol
Exact Mass383.08
IUPAC NameN-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxamide
SMILESCNS(=O)(=O)c1cc(C(=O)NC2CCSc3c(F)cccc32)n(C)c1
InChIInChI=1S/C16H18FN3O3S2/c1-18-25(22,23)10-8-14(20(2)9-10)16(21)19-13-6-7-24-15-11(13)4-3-5-12(15)17/h3-5,8-9,13,18H,6-7H2,1-2H3,(H,19,21)
InChIKeyOLXWAJJCXYXXJH-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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Frequently Asked Questions

What is the IUPAC name of N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxamide?
The IUPAC name of N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxamide (CID 17433637) is N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxamide.
What is the SMILES notation for N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxamide?
The canonical SMILES for N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxamide is CNS(=O)(=O)c1cc(C(=O)NC2CCSc3c(F)cccc32)n(C)c1.
What is the InChIKey of N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxamide?
The InChIKey is OLXWAJJCXYXXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O3S2/c1-18-25(22,23)10-8-14(20(2)9-10)16(21)19-13-6-7-24-15-11(13)4-3-5-12(15)17/h3-5,8-9,13,18H,6-7H2,1-2H3,(H,19,21).
What are the key properties of N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxamide?
N-(8-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-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxamide is sourced from PubChem (CID 17433637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).