4-fluoro-N-[1-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperidin-4-yl]benzenesulfonamide

C20H21FN6O3S2 — CID 60508156

IUPAC4-fluoro-N-[1-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperidin-4-yl]benzenesulfonamide
SMILESCn1c(=O)c2sccc2n2c(CN3CCC(NS(=O)(=O)c4ccc(F)cc4)CC3)nnc12
InChIInChI=1S/C20H21FN6O3S2/c1-25-19(28)18-16(8-11-31-18)27-17(22-23-20(25)27)12-26-9-6-14(7-10-26)24-32(29,30)15-4-2-13(21)3-5-15/h2-5,8,11,14,24H,6-7,9-10,12H2,1H3
InChIKeyRJYCPBOJSOSHKI-UHFFFAOYSA-N
MW476.56 g/mol
LogP1.72
Rot. Bonds5

About 4-fluoro-N-[1-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperidin-4-yl]benzenesulfonamide

4-fluoro-N-[1-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperidin-4-yl]benzenesulfonamide (PubChem CID 60508156) has the molecular formula C20H21FN6O3S2 and a molecular weight of 476.56 g/mol. Its IUPAC name is 4-fluoro-N-[1-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[1-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperidin-4-yl]benzenesulfonamide
PubChem CID60508156
Molecular FormulaC20H21FN6O3S2
Molecular Weight476.56 g/mol
Exact Mass476.11
IUPAC Name4-fluoro-N-[1-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperidin-4-yl]benzenesulfonamide
SMILESCn1c(=O)c2sccc2n2c(CN3CCC(NS(=O)(=O)c4ccc(F)cc4)CC3)nnc12
InChIInChI=1S/C20H21FN6O3S2/c1-25-19(28)18-16(8-11-31-18)27-17(22-23-20(25)27)12-26-9-6-14(7-10-26)24-32(29,30)15-4-2-13(21)3-5-15/h2-5,8,11,14,24H,6-7,9-10,12H2,1H3
InChIKeyRJYCPBOJSOSHKI-UHFFFAOYSA-N
XLogP1.72
TPSA101.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-fluoro-N-[1-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperidin-4-yl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[1-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[1-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperidin-4-yl]benzenesulfonamide (CID 60508156) is 4-fluoro-N-[1-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[1-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[1-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperidin-4-yl]benzenesulfonamide is Cn1c(=O)c2sccc2n2c(CN3CCC(NS(=O)(=O)c4ccc(F)cc4)CC3)nnc12.
What is the InChIKey of 4-fluoro-N-[1-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperidin-4-yl]benzenesulfonamide?
The InChIKey is RJYCPBOJSOSHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O3S2/c1-25-19(28)18-16(8-11-31-18)27-17(22-23-20(25)27)12-26-9-6-14(7-10-26)24-32(29,30)15-4-2-13(21)3-5-15/h2-5,8,11,14,24H,6-7,9-10,12H2,1H3.
What are the key properties of 4-fluoro-N-[1-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperidin-4-yl]benzenesulfonamide?
4-fluoro-N-[1-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperidin-4-yl]benzenesulfonamide has a molecular weight of 476.56 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[1-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 60508156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).