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

C25H26F6N6O5S3 — CID 87058533

IUPACN-[[(2R)-4-(3-amino-6-sulfanylidenecyclohexa-1,3-dien-1-yl)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)C2=CC(N)=CCC2=S)CCN1)c1ccccc1
InChIInChI=1S/C25H26F6N6O5S3/c1-44(39,40)37(18-5-3-2-4-6-18)15-22(21-33-12-16(13-34-21)23(38,24(26,27)28)25(29,30)31)14-36(10-9-35-22)45(41,42)20-11-17(32)7-8-19(20)43/h2-7,11-13,35,38H,8-10,14-15,32H2,1H3/t22-/m1/s1
InChIKeyVDLHJMFASPWTSN-JOCHJYFZSA-N
MW700.71 g/mol
LogP2.19
Rot. Bonds8

About N-[[(2R)-4-(3-amino-6-sulfanylidenecyclohexa-1,3-dien-1-yl)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-(3-amino-6-sulfanylidenecyclohexa-1,3-dien-1-yl)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 87058533) has the molecular formula C25H26F6N6O5S3 and a molecular weight of 700.71 g/mol. Its IUPAC name is N-[[(2R)-4-(3-amino-6-sulfanylidenecyclohexa-1,3-dien-1-yl)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-(3-amino-6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-2-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-N-phenylmethanesulfonamide
PubChem CID87058533
Molecular FormulaC25H26F6N6O5S3
Molecular Weight700.71 g/mol
Exact Mass700.10
IUPAC NameN-[[(2R)-4-(3-amino-6-sulfanylidenecyclohexa-1,3-dien-1-yl)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)C2=CC(N)=CCC2=S)CCN1)c1ccccc1
InChIInChI=1S/C25H26F6N6O5S3/c1-44(39,40)37(18-5-3-2-4-6-18)15-22(21-33-12-16(13-34-21)23(38,24(26,27)28)25(29,30)31)14-36(10-9-35-22)45(41,42)20-11-17(32)7-8-19(20)43/h2-7,11-13,35,38H,8-10,14-15,32H2,1H3/t22-/m1/s1
InChIKeyVDLHJMFASPWTSN-JOCHJYFZSA-N
XLogP2.19
TPSA158.82 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500700.71
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-4-(3-amino-6-sulfanylidenecyclohexa-1,3-dien-1-yl)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-(3-amino-6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonyl-2-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-N-phenylmethanesulfonamide (CID 87058533) is N-[[(2R)-4-(3-amino-6-sulfanylidenecyclohexa-1,3-dien-1-yl)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-(3-amino-6-sulfanylidenecyclohexa-1,3-dien-1-yl)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-(3-amino-6-sulfanylidenecyclohexa-1,3-dien-1-yl)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)C2=CC(N)=CCC2=S)CCN1)c1ccccc1.
What is the InChIKey of N-[[(2R)-4-(3-amino-6-sulfanylidenecyclohexa-1,3-dien-1-yl)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 VDLHJMFASPWTSN-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H26F6N6O5S3/c1-44(39,40)37(18-5-3-2-4-6-18)15-22(21-33-12-16(13-34-21)23(38,24(26,27)28)25(29,30)31)14-36(10-9-35-22)45(41,42)20-11-17(32)7-8-19(20)43/h2-7,11-13,35,38H,8-10,14-15,32H2,1H3/t22-/m1/s1.
What are the key properties of N-[[(2R)-4-(3-amino-6-sulfanylidenecyclohexa-1,3-dien-1-yl)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-(3-amino-6-sulfanylidenecyclohexa-1,3-dien-1-yl)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 700.71 g/mol, XLogP of 2.19, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-4-(3-amino-6-sulfanylidenecyclohexa-1,3-dien-1-yl)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 87058533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).