5-[[4-[4-[(cyclohexylsulfonylamino)methyl]anilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide

C24H29FN6O4S2 — CID 24743906

IUPAC5-[[4-[4-[(cyclohexylsulfonylamino)methyl]anilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
SMILESCc1ccc(Nc2ncc(F)c(Nc3ccc(CNS(=O)(=O)C4CCCCC4)cc3)n2)cc1S(N)(=O)=O
InChIInChI=1S/C24H29FN6O4S2/c1-16-7-10-19(13-22(16)36(26,32)33)30-24-27-15-21(25)23(31-24)29-18-11-8-17(9-12-18)14-28-37(34,35)20-5-3-2-4-6-20/h7-13,15,20,28H,2-6,14H2,1H3,(H2,26,32,33)(H2,27,29,30,31)
InChIKeyDIBCMAKVTSDFMQ-UHFFFAOYSA-N
MW548.67 g/mol
LogP3.81
Rot. Bonds9

About 5-[[4-[4-[(cyclohexylsulfonylamino)methyl]anilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide

5-[[4-[4-[(cyclohexylsulfonylamino)methyl]anilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide (PubChem CID 24743906) has the molecular formula C24H29FN6O4S2 and a molecular weight of 548.67 g/mol. Its IUPAC name is 5-[[4-[4-[(cyclohexylsulfonylamino)methyl]anilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-[[4-[4-[(cyclohexylsulfonylamino)methyl]anilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
PubChem CID24743906
Molecular FormulaC24H29FN6O4S2
Molecular Weight548.67 g/mol
Exact Mass548.17
IUPAC Name5-[[4-[4-[(cyclohexylsulfonylamino)methyl]anilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
SMILESCc1ccc(Nc2ncc(F)c(Nc3ccc(CNS(=O)(=O)C4CCCCC4)cc3)n2)cc1S(N)(=O)=O
InChIInChI=1S/C24H29FN6O4S2/c1-16-7-10-19(13-22(16)36(26,32)33)30-24-27-15-21(25)23(31-24)29-18-11-8-17(9-12-18)14-28-37(34,35)20-5-3-2-4-6-20/h7-13,15,20,28H,2-6,14H2,1H3,(H2,26,32,33)(H2,27,29,30,31)
InChIKeyDIBCMAKVTSDFMQ-UHFFFAOYSA-N
XLogP3.81
TPSA156.17 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.67
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-[(cyclohexylsulfonylamino)methyl]anilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
The IUPAC name of 5-[[4-[4-[(cyclohexylsulfonylamino)methyl]anilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide (CID 24743906) is 5-[[4-[4-[(cyclohexylsulfonylamino)methyl]anilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-[[4-[4-[(cyclohexylsulfonylamino)methyl]anilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
The canonical SMILES for 5-[[4-[4-[(cyclohexylsulfonylamino)methyl]anilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide is Cc1ccc(Nc2ncc(F)c(Nc3ccc(CNS(=O)(=O)C4CCCCC4)cc3)n2)cc1S(N)(=O)=O.
What is the InChIKey of 5-[[4-[4-[(cyclohexylsulfonylamino)methyl]anilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
The InChIKey is DIBCMAKVTSDFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN6O4S2/c1-16-7-10-19(13-22(16)36(26,32)33)30-24-27-15-21(25)23(31-24)29-18-11-8-17(9-12-18)14-28-37(34,35)20-5-3-2-4-6-20/h7-13,15,20,28H,2-6,14H2,1H3,(H2,26,32,33)(H2,27,29,30,31).
What are the key properties of 5-[[4-[4-[(cyclohexylsulfonylamino)methyl]anilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
5-[[4-[4-[(cyclohexylsulfonylamino)methyl]anilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide has a molecular weight of 548.67 g/mol, XLogP of 3.81, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[4-[(cyclohexylsulfonylamino)methyl]anilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide is sourced from PubChem (CID 24743906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).