5-[[4-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]anilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide

C22H25FN6O4S2 — CID 68870226

IUPAC5-[[4-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]anilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
SMILESCc1ccc(Nc2ncc(F)c(Nc3ccc(CN4CCS(=O)(=O)CC4)cc3)n2)cc1S(N)(=O)=O
InChIInChI=1S/C22H25FN6O4S2/c1-15-2-5-18(12-20(15)35(24,32)33)27-22-25-13-19(23)21(28-22)26-17-6-3-16(4-7-17)14-29-8-10-34(30,31)11-9-29/h2-7,12-13H,8-11,14H2,1H3,(H2,24,32,33)(H2,25,26,27,28)
InChIKeyLVMPNFQYMPVVTH-UHFFFAOYSA-N
MW520.61 g/mol
LogP2.29
Rot. Bonds7

About 5-[[4-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]anilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide

5-[[4-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]anilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide (PubChem CID 68870226) has the molecular formula C22H25FN6O4S2 and a molecular weight of 520.61 g/mol. Its IUPAC name is 5-[[4-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]anilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-[[4-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]anilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
PubChem CID68870226
Molecular FormulaC22H25FN6O4S2
Molecular Weight520.61 g/mol
Exact Mass520.14
IUPAC Name5-[[4-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]anilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
SMILESCc1ccc(Nc2ncc(F)c(Nc3ccc(CN4CCS(=O)(=O)CC4)cc3)n2)cc1S(N)(=O)=O
InChIInChI=1S/C22H25FN6O4S2/c1-15-2-5-18(12-20(15)35(24,32)33)27-22-25-13-19(23)21(28-22)26-17-6-3-16(4-7-17)14-29-8-10-34(30,31)11-9-29/h2-7,12-13H,8-11,14H2,1H3,(H2,24,32,33)(H2,25,26,27,28)
InChIKeyLVMPNFQYMPVVTH-UHFFFAOYSA-N
XLogP2.29
TPSA147.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.61
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]anilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
The IUPAC name of 5-[[4-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]anilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide (CID 68870226) is 5-[[4-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]anilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-[[4-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]anilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
The canonical SMILES for 5-[[4-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]anilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide is Cc1ccc(Nc2ncc(F)c(Nc3ccc(CN4CCS(=O)(=O)CC4)cc3)n2)cc1S(N)(=O)=O.
What is the InChIKey of 5-[[4-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]anilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
The InChIKey is LVMPNFQYMPVVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O4S2/c1-15-2-5-18(12-20(15)35(24,32)33)27-22-25-13-19(23)21(28-22)26-17-6-3-16(4-7-17)14-29-8-10-34(30,31)11-9-29/h2-7,12-13H,8-11,14H2,1H3,(H2,24,32,33)(H2,25,26,27,28).
What are the key properties of 5-[[4-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]anilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
5-[[4-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]anilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide has a molecular weight of 520.61 g/mol, XLogP of 2.29, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]anilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide is sourced from PubChem (CID 68870226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).