N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-5-(furan-2-ylmethylsulfamoyl)-2-methylbenzamide

C22H21FN2O4S2 — CID 55440616

IUPACN-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-5-(furan-2-ylmethylsulfamoyl)-2-methylbenzamide
SMILESCc1ccc(S(=O)(=O)NCc2ccco2)cc1C(=O)NC1CCSc2ccc(F)cc21
InChIInChI=1S/C22H21FN2O4S2/c1-14-4-6-17(31(27,28)24-13-16-3-2-9-29-16)12-18(14)22(26)25-20-8-10-30-21-7-5-15(23)11-19(20)21/h2-7,9,11-12,20,24H,8,10,13H2,1H3,(H,25,26)
InChIKeyUINWKNMLXGMBNE-UHFFFAOYSA-N
MW460.55 g/mol
LogP4.17
Rot. Bonds6

About N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-5-(furan-2-ylmethylsulfamoyl)-2-methylbenzamide

N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-5-(furan-2-ylmethylsulfamoyl)-2-methylbenzamide (PubChem CID 55440616) has the molecular formula C22H21FN2O4S2 and a molecular weight of 460.55 g/mol. Its IUPAC name is N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-5-(furan-2-ylmethylsulfamoyl)-2-methylbenzamide.

Molecular Properties

Compound NameN-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-5-(furan-2-ylmethylsulfamoyl)-2-methylbenzamide
PubChem CID55440616
Molecular FormulaC22H21FN2O4S2
Molecular Weight460.55 g/mol
Exact Mass460.09
IUPAC NameN-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-5-(furan-2-ylmethylsulfamoyl)-2-methylbenzamide
SMILESCc1ccc(S(=O)(=O)NCc2ccco2)cc1C(=O)NC1CCSc2ccc(F)cc21
InChIInChI=1S/C22H21FN2O4S2/c1-14-4-6-17(31(27,28)24-13-16-3-2-9-29-16)12-18(14)22(26)25-20-8-10-30-21-7-5-15(23)11-19(20)21/h2-7,9,11-12,20,24H,8,10,13H2,1H3,(H,25,26)
InChIKeyUINWKNMLXGMBNE-UHFFFAOYSA-N
XLogP4.17
TPSA88.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-methyl-5-methylsulfonylbenzamide
CID 51481709
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-(furan-2-ylmethylsulfamoyl)benzamide
CID 41040754
N-[2-(2-fluorophenyl)ethyl]-5-(furan-2-ylmethylsulfamoyl)-2-methylbenzamide
CID 31282083
2-bromo-5-(cyclopropylsulfamoyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
CID 24516457
3-(benzamidocarbamoyl)-N-(furan-2-ylmethyl)-4-methylbenzenesulfonamide
CID 43002494
N-(furan-2-ylmethyl)-4-methyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 6458669
2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 55536683
5-(furan-2-ylmethylsulfamoyl)-2-methyl-N-[(1-phenylcyclobutyl)methyl]benzamide
CID 55506799
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxamide
CID 51272867
N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3,5-dimethylbenzamide
CID 26468733
3-[[5-(furan-2-ylmethylsulfamoyl)-2-methylbenzoyl]amino]-2-methylpropanoic acid
CID 119237132
5-(furan-2-ylmethylsulfamoyl)-2-methyl-N-(1H-pyrazol-4-yl)benzamide
CID 46412122

Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-5-(furan-2-ylmethylsulfamoyl)-2-methylbenzamide?
The IUPAC name of N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-5-(furan-2-ylmethylsulfamoyl)-2-methylbenzamide (CID 55440616) is N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-5-(furan-2-ylmethylsulfamoyl)-2-methylbenzamide.
What is the SMILES notation for N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-5-(furan-2-ylmethylsulfamoyl)-2-methylbenzamide?
The canonical SMILES for N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-5-(furan-2-ylmethylsulfamoyl)-2-methylbenzamide is Cc1ccc(S(=O)(=O)NCc2ccco2)cc1C(=O)NC1CCSc2ccc(F)cc21.
What is the InChIKey of N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-5-(furan-2-ylmethylsulfamoyl)-2-methylbenzamide?
The InChIKey is UINWKNMLXGMBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O4S2/c1-14-4-6-17(31(27,28)24-13-16-3-2-9-29-16)12-18(14)22(26)25-20-8-10-30-21-7-5-15(23)11-19(20)21/h2-7,9,11-12,20,24H,8,10,13H2,1H3,(H,25,26).
What are the key properties of N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-5-(furan-2-ylmethylsulfamoyl)-2-methylbenzamide?
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-5-(furan-2-ylmethylsulfamoyl)-2-methylbenzamide has a molecular weight of 460.55 g/mol, XLogP of 4.17, 6 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)-5-(furan-2-ylmethylsulfamoyl)-2-methylbenzamide is sourced from PubChem (CID 55440616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).