N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide

C22H22F2N4O3S2 — CID 2527565

IUPACN-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide
SMILESCN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)c1
InChIInChI=1S/C22H22F2N4O3S2/c1-27(2)33(30,31)15-6-8-20(28-9-3-4-10-28)16(12-15)21(29)26-22-25-19(13-32-22)14-5-7-17(23)18(24)11-14/h5-8,11-13H,3-4,9-10H2,1-2H3,(H,25,26,29)
InChIKeyKBUWQTXWKZZXJA-UHFFFAOYSA-N
MW492.57 g/mol
LogP4.19
Rot. Bonds6

About N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide

N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide (PubChem CID 2527565) has the molecular formula C22H22F2N4O3S2 and a molecular weight of 492.57 g/mol. Its IUPAC name is N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide
PubChem CID2527565
Molecular FormulaC22H22F2N4O3S2
Molecular Weight492.57 g/mol
Exact Mass492.11
IUPAC NameN-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide
SMILESCN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)c1
InChIInChI=1S/C22H22F2N4O3S2/c1-27(2)33(30,31)15-6-8-20(28-9-3-4-10-28)16(12-15)21(29)26-22-25-19(13-32-22)14-5-7-17(23)18(24)11-14/h5-8,11-13H,3-4,9-10H2,1-2H3,(H,25,26,29)
InChIKeyKBUWQTXWKZZXJA-UHFFFAOYSA-N
XLogP4.19
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide (CID 2527565) is N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide is CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)c1.
What is the InChIKey of N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide?
The InChIKey is KBUWQTXWKZZXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O3S2/c1-27(2)33(30,31)15-6-8-20(28-9-3-4-10-28)16(12-15)21(29)26-22-25-19(13-32-22)14-5-7-17(23)18(24)11-14/h5-8,11-13H,3-4,9-10H2,1-2H3,(H,25,26,29).
What are the key properties of N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide?
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide has a molecular weight of 492.57 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 2527565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).