N-[[(2R)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-N-phenylmethanesulfonamide

C24H25F6N7O5S2 — CID 87059061

IUPACN-[[(2R)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-N-phenylmethanesulfonamide
SMILESCS(=O)(=O)N(C[C@@]1(c2ncc(C(O)(C(F)(F)F)C(F)(F)F)cn2)CN(S(=O)(=O)c2ccc(N)nc2)CCN1)c1ccccc1
InChIInChI=1S/C24H25F6N7O5S2/c1-43(39,40)37(17-5-3-2-4-6-17)15-21(14-36(10-9-35-21)44(41,42)18-7-8-19(31)32-13-18)20-33-11-16(12-34-20)22(38,23(25,26)27)24(28,29)30/h2-8,11-13,35,38H,9-10,14-15H2,1H3,(H2,31,32)/t21-/m1/s1
InChIKeyRISLXGASXTZFJV-OAQYLSRUSA-N
MW669.63 g/mol
LogP1.72
Rot. Bonds8

About N-[[(2R)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-N-phenylmethanesulfonamide

N-[[(2R)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-N-phenylmethanesulfonamide (PubChem CID 87059061) has the molecular formula C24H25F6N7O5S2 and a molecular weight of 669.63 g/mol. Its IUPAC name is N-[[(2R)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-N-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[[(2R)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-N-phenylmethanesulfonamide
PubChem CID87059061
Molecular FormulaC24H25F6N7O5S2
Molecular Weight669.63 g/mol
Exact Mass669.13
IUPAC NameN-[[(2R)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-N-phenylmethanesulfonamide
SMILESCS(=O)(=O)N(C[C@@]1(c2ncc(C(O)(C(F)(F)F)C(F)(F)F)cn2)CN(S(=O)(=O)c2ccc(N)nc2)CCN1)c1ccccc1
InChIInChI=1S/C24H25F6N7O5S2/c1-43(39,40)37(17-5-3-2-4-6-17)15-21(14-36(10-9-35-21)44(41,42)18-7-8-19(31)32-13-18)20-33-11-16(12-34-20)22(38,23(25,26)27)24(28,29)30/h2-8,11-13,35,38H,9-10,14-15H2,1H3,(H2,31,32)/t21-/m1/s1
InChIKeyRISLXGASXTZFJV-OAQYLSRUSA-N
XLogP1.72
TPSA171.71 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.63
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-N-phenylmethanesulfonamide?
The IUPAC name of N-[[(2R)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-N-phenylmethanesulfonamide (CID 87059061) is N-[[(2R)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-N-phenylmethanesulfonamide.
What is the SMILES notation for N-[[(2R)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-N-phenylmethanesulfonamide?
The canonical SMILES for N-[[(2R)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-N-phenylmethanesulfonamide is CS(=O)(=O)N(C[C@@]1(c2ncc(C(O)(C(F)(F)F)C(F)(F)F)cn2)CN(S(=O)(=O)c2ccc(N)nc2)CCN1)c1ccccc1.
What is the InChIKey of N-[[(2R)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-N-phenylmethanesulfonamide?
The InChIKey is RISLXGASXTZFJV-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H25F6N7O5S2/c1-43(39,40)37(17-5-3-2-4-6-17)15-21(14-36(10-9-35-21)44(41,42)18-7-8-19(31)32-13-18)20-33-11-16(12-34-20)22(38,23(25,26)27)24(28,29)30/h2-8,11-13,35,38H,9-10,14-15H2,1H3,(H2,31,32)/t21-/m1/s1.
What are the key properties of N-[[(2R)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-N-phenylmethanesulfonamide?
N-[[(2R)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-N-phenylmethanesulfonamide has a molecular weight of 669.63 g/mol, XLogP of 1.72, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-N-phenylmethanesulfonamide is sourced from PubChem (CID 87059061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).