N-[3-[2-cyclobutyl-5-[2-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide

C30H30F3N5O4S3 — CID 58345923

IUPACN-[3-[2-cyclobutyl-5-[2-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide
SMILESCS(=O)(=O)N1CCC(Cc2nccc(-c3sc(C4CCC4)nc3-c3cccc(NS(=O)(=O)c4cc(F)ccc4F)c3F)n2)CC1
InChIInChI=1S/C30H30F3N5O4S3/c1-44(39,40)38-14-11-18(12-15-38)16-26-34-13-10-24(35-26)29-28(36-30(43-29)19-4-2-5-19)21-6-3-7-23(27(21)33)37-45(41,42)25-17-20(31)8-9-22(25)32/h3,6-10,13,17-19,37H,2,4-5,11-12,14-16H2,1H3
InChIKeyJMGWLOLDINBHDX-UHFFFAOYSA-N
MW677.80 g/mol
LogP5.97
Rot. Bonds9

About N-[3-[2-cyclobutyl-5-[2-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide

N-[3-[2-cyclobutyl-5-[2-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide (PubChem CID 58345923) has the molecular formula C30H30F3N5O4S3 and a molecular weight of 677.80 g/mol. Its IUPAC name is N-[3-[2-cyclobutyl-5-[2-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[2-cyclobutyl-5-[2-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide
PubChem CID58345923
Molecular FormulaC30H30F3N5O4S3
Molecular Weight677.80 g/mol
Exact Mass677.14
IUPAC NameN-[3-[2-cyclobutyl-5-[2-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide
SMILESCS(=O)(=O)N1CCC(Cc2nccc(-c3sc(C4CCC4)nc3-c3cccc(NS(=O)(=O)c4cc(F)ccc4F)c3F)n2)CC1
InChIInChI=1S/C30H30F3N5O4S3/c1-44(39,40)38-14-11-18(12-15-38)16-26-34-13-10-24(35-26)29-28(36-30(43-29)19-4-2-5-19)21-6-3-7-23(27(21)33)37-45(41,42)25-17-20(31)8-9-22(25)32/h3,6-10,13,17-19,37H,2,4-5,11-12,14-16H2,1H3
InChIKeyJMGWLOLDINBHDX-UHFFFAOYSA-N
XLogP5.97
TPSA122.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.80
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[3-[2-cyclobutyl-5-[2-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-cyclobutyl-5-[2-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide?
The IUPAC name of N-[3-[2-cyclobutyl-5-[2-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide (CID 58345923) is N-[3-[2-cyclobutyl-5-[2-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[2-cyclobutyl-5-[2-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide?
The canonical SMILES for N-[3-[2-cyclobutyl-5-[2-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide is CS(=O)(=O)N1CCC(Cc2nccc(-c3sc(C4CCC4)nc3-c3cccc(NS(=O)(=O)c4cc(F)ccc4F)c3F)n2)CC1.
What is the InChIKey of N-[3-[2-cyclobutyl-5-[2-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide?
The InChIKey is JMGWLOLDINBHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N5O4S3/c1-44(39,40)38-14-11-18(12-15-38)16-26-34-13-10-24(35-26)29-28(36-30(43-29)19-4-2-5-19)21-6-3-7-23(27(21)33)37-45(41,42)25-17-20(31)8-9-22(25)32/h3,6-10,13,17-19,37H,2,4-5,11-12,14-16H2,1H3.
What are the key properties of N-[3-[2-cyclobutyl-5-[2-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide?
N-[3-[2-cyclobutyl-5-[2-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide has a molecular weight of 677.80 g/mol, XLogP of 5.97, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-cyclobutyl-5-[2-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide is sourced from PubChem (CID 58345923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).