4-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-2-fluoro-5-methyl-N-pyrimidin-4-ylbenzenesulfonamide

C19H17ClF2N4O2S — CID 134585279

IUPAC4-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-2-fluoro-5-methyl-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2ccncn2)c(F)cc1N[C@@H](C)c1cc(Cl)ccc1F
InChIInChI=1S/C19H17ClF2N4O2S/c1-11-7-18(29(27,28)26-19-5-6-23-10-24-19)16(22)9-17(11)25-12(2)14-8-13(20)3-4-15(14)21/h3-10,12,25H,1-2H3,(H,23,24,26)/t12-/m0/s1
InChIKeyMMDJKBKDDVNRLB-LBPRGKRZSA-N
MW438.89 g/mol
LogP4.69
Rot. Bonds6

About 4-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-2-fluoro-5-methyl-N-pyrimidin-4-ylbenzenesulfonamide

4-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-2-fluoro-5-methyl-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 134585279) has the molecular formula C19H17ClF2N4O2S and a molecular weight of 438.89 g/mol. Its IUPAC name is 4-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-2-fluoro-5-methyl-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-2-fluoro-5-methyl-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID134585279
Molecular FormulaC19H17ClF2N4O2S
Molecular Weight438.89 g/mol
Exact Mass438.07
IUPAC Name4-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-2-fluoro-5-methyl-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2ccncn2)c(F)cc1N[C@@H](C)c1cc(Cl)ccc1F
InChIInChI=1S/C19H17ClF2N4O2S/c1-11-7-18(29(27,28)26-19-5-6-23-10-24-19)16(22)9-17(11)25-12(2)14-8-13(20)3-4-15(14)21/h3-10,12,25H,1-2H3,(H,23,24,26)/t12-/m0/s1
InChIKeyMMDJKBKDDVNRLB-LBPRGKRZSA-N
XLogP4.69
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.89
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-2-fluoro-5-methyl-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 4-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-2-fluoro-5-methyl-N-pyrimidin-4-ylbenzenesulfonamide (CID 134585279) is 4-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-2-fluoro-5-methyl-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 4-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-2-fluoro-5-methyl-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 4-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-2-fluoro-5-methyl-N-pyrimidin-4-ylbenzenesulfonamide is Cc1cc(S(=O)(=O)Nc2ccncn2)c(F)cc1N[C@@H](C)c1cc(Cl)ccc1F.
What is the InChIKey of 4-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-2-fluoro-5-methyl-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is MMDJKBKDDVNRLB-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H17ClF2N4O2S/c1-11-7-18(29(27,28)26-19-5-6-23-10-24-19)16(22)9-17(11)25-12(2)14-8-13(20)3-4-15(14)21/h3-10,12,25H,1-2H3,(H,23,24,26)/t12-/m0/s1.
What are the key properties of 4-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-2-fluoro-5-methyl-N-pyrimidin-4-ylbenzenesulfonamide?
4-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-2-fluoro-5-methyl-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 438.89 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-2-fluoro-5-methyl-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 134585279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).