N-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]-3-fluorobenzenesulfonamide

C19H19ClFN5O2S — CID 118559290

IUPACN-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]-3-fluorobenzenesulfonamide
SMILESCc1c(Cl)cccc1-c1cc(NCCNS(=O)(=O)c2cccc(F)c2)nc(N)n1
InChIInChI=1S/C19H19ClFN5O2S/c1-12-15(6-3-7-16(12)20)17-11-18(26-19(22)25-17)23-8-9-24-29(27,28)14-5-2-4-13(21)10-14/h2-7,10-11,24H,8-9H2,1H3,(H3,22,23,25,26)
InChIKeyLBZANXIQGOHYSC-UHFFFAOYSA-N
MW435.91 g/mol
LogP3.22
Rot. Bonds7

About N-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]-3-fluorobenzenesulfonamide

N-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]-3-fluorobenzenesulfonamide (PubChem CID 118559290) has the molecular formula C19H19ClFN5O2S and a molecular weight of 435.91 g/mol. Its IUPAC name is N-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]-3-fluorobenzenesulfonamide
PubChem CID118559290
Molecular FormulaC19H19ClFN5O2S
Molecular Weight435.91 g/mol
Exact Mass435.09
IUPAC NameN-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]-3-fluorobenzenesulfonamide
SMILESCc1c(Cl)cccc1-c1cc(NCCNS(=O)(=O)c2cccc(F)c2)nc(N)n1
InChIInChI=1S/C19H19ClFN5O2S/c1-12-15(6-3-7-16(12)20)17-11-18(26-19(22)25-17)23-8-9-24-29(27,28)14-5-2-4-13(21)10-14/h2-7,10-11,24H,8-9H2,1H3,(H3,22,23,25,26)
InChIKeyLBZANXIQGOHYSC-UHFFFAOYSA-N
XLogP3.22
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.91
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]-3-fluorobenzenesulfonamide?
The IUPAC name of N-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]-3-fluorobenzenesulfonamide (CID 118559290) is N-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]-3-fluorobenzenesulfonamide?
The canonical SMILES for N-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]-3-fluorobenzenesulfonamide is Cc1c(Cl)cccc1-c1cc(NCCNS(=O)(=O)c2cccc(F)c2)nc(N)n1.
What is the InChIKey of N-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]-3-fluorobenzenesulfonamide?
The InChIKey is LBZANXIQGOHYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN5O2S/c1-12-15(6-3-7-16(12)20)17-11-18(26-19(22)25-17)23-8-9-24-29(27,28)14-5-2-4-13(21)10-14/h2-7,10-11,24H,8-9H2,1H3,(H3,22,23,25,26).
What are the key properties of N-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]-3-fluorobenzenesulfonamide?
N-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]-3-fluorobenzenesulfonamide has a molecular weight of 435.91 g/mol, XLogP of 3.22, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 118559290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).