2-chloro-N-[2-fluoro-4-[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]pyrazin-2-yl]oxyphenyl]benzenesulfonamide

C25H23ClFN7O3S — CID 146425452

IUPAC2-chloro-N-[2-fluoro-4-[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]pyrazin-2-yl]oxyphenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(Oc2nccnc2-c2ccnc(N[C@H]3CCCNC3)n2)cc1F)c1ccccc1Cl
InChIInChI=1S/C25H23ClFN7O3S/c26-18-5-1-2-6-22(18)38(35,36)34-20-8-7-17(14-19(20)27)37-24-23(29-12-13-30-24)21-9-11-31-25(33-21)32-16-4-3-10-28-15-16/h1-2,5-9,11-14,16,28,34H,3-4,10,15H2,(H,31,32,33)/t16-/m0/s1
InChIKeyKBQYHLMUAHGCQW-INIZCTEOSA-N
MW556.02 g/mol
LogP4.48
Rot. Bonds8

About 2-chloro-N-[2-fluoro-4-[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]pyrazin-2-yl]oxyphenyl]benzenesulfonamide

2-chloro-N-[2-fluoro-4-[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]pyrazin-2-yl]oxyphenyl]benzenesulfonamide (PubChem CID 146425452) has the molecular formula C25H23ClFN7O3S and a molecular weight of 556.02 g/mol. Its IUPAC name is 2-chloro-N-[2-fluoro-4-[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]pyrazin-2-yl]oxyphenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[2-fluoro-4-[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]pyrazin-2-yl]oxyphenyl]benzenesulfonamide
PubChem CID146425452
Molecular FormulaC25H23ClFN7O3S
Molecular Weight556.02 g/mol
Exact Mass555.13
IUPAC Name2-chloro-N-[2-fluoro-4-[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]pyrazin-2-yl]oxyphenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(Oc2nccnc2-c2ccnc(N[C@H]3CCCNC3)n2)cc1F)c1ccccc1Cl
InChIInChI=1S/C25H23ClFN7O3S/c26-18-5-1-2-6-22(18)38(35,36)34-20-8-7-17(14-19(20)27)37-24-23(29-12-13-30-24)21-9-11-31-25(33-21)32-16-4-3-10-28-15-16/h1-2,5-9,11-14,16,28,34H,3-4,10,15H2,(H,31,32,33)/t16-/m0/s1
InChIKeyKBQYHLMUAHGCQW-INIZCTEOSA-N
XLogP4.48
TPSA131.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.02
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-fluoro-4-[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]pyrazin-2-yl]oxyphenyl]benzenesulfonamide?
The IUPAC name of 2-chloro-N-[2-fluoro-4-[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]pyrazin-2-yl]oxyphenyl]benzenesulfonamide (CID 146425452) is 2-chloro-N-[2-fluoro-4-[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]pyrazin-2-yl]oxyphenyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[2-fluoro-4-[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]pyrazin-2-yl]oxyphenyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[2-fluoro-4-[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]pyrazin-2-yl]oxyphenyl]benzenesulfonamide is O=S(=O)(Nc1ccc(Oc2nccnc2-c2ccnc(N[C@H]3CCCNC3)n2)cc1F)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[2-fluoro-4-[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]pyrazin-2-yl]oxyphenyl]benzenesulfonamide?
The InChIKey is KBQYHLMUAHGCQW-INIZCTEOSA-N. The full InChI is InChI=1S/C25H23ClFN7O3S/c26-18-5-1-2-6-22(18)38(35,36)34-20-8-7-17(14-19(20)27)37-24-23(29-12-13-30-24)21-9-11-31-25(33-21)32-16-4-3-10-28-15-16/h1-2,5-9,11-14,16,28,34H,3-4,10,15H2,(H,31,32,33)/t16-/m0/s1.
What are the key properties of 2-chloro-N-[2-fluoro-4-[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]pyrazin-2-yl]oxyphenyl]benzenesulfonamide?
2-chloro-N-[2-fluoro-4-[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]pyrazin-2-yl]oxyphenyl]benzenesulfonamide has a molecular weight of 556.02 g/mol, XLogP of 4.48, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-fluoro-4-[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]pyrazin-2-yl]oxyphenyl]benzenesulfonamide is sourced from PubChem (CID 146425452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).