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

C23H24F6N6O5S3 — CID 86670409

IUPACN-[[(2R)-4-(5-aminothiophen-2-yl)sulfonyl-1-[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@H]1CN(S(=O)(=O)c2ccc(N)s2)CCN1c1ncc(C(O)(C(F)(F)F)C(F)(F)F)cn1)c1ccccc1
InChIInChI=1S/C23H24F6N6O5S3/c1-42(37,38)35(16-5-3-2-4-6-16)14-17-13-33(43(39,40)19-8-7-18(30)41-19)9-10-34(17)20-31-11-15(12-32-20)21(36,22(24,25)26)23(27,28)29/h2-8,11-12,17,36H,9-10,13-14,30H2,1H3/t17-/m1/s1
InChIKeyJWDNUOWJRXVTGM-QGZVFWFLSA-N
MW674.67 g/mol
LogP2.78
Rot. Bonds8

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

N-[[(2R)-4-(5-aminothiophen-2-yl)sulfonyl-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-N-phenylmethanesulfonamide (PubChem CID 86670409) has the molecular formula C23H24F6N6O5S3 and a molecular weight of 674.67 g/mol. Its IUPAC name is N-[[(2R)-4-(5-aminothiophen-2-yl)sulfonyl-1-[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-(5-aminothiophen-2-yl)sulfonyl-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-N-phenylmethanesulfonamide
PubChem CID86670409
Molecular FormulaC23H24F6N6O5S3
Molecular Weight674.67 g/mol
Exact Mass674.09
IUPAC NameN-[[(2R)-4-(5-aminothiophen-2-yl)sulfonyl-1-[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@H]1CN(S(=O)(=O)c2ccc(N)s2)CCN1c1ncc(C(O)(C(F)(F)F)C(F)(F)F)cn1)c1ccccc1
InChIInChI=1S/C23H24F6N6O5S3/c1-42(37,38)35(16-5-3-2-4-6-16)14-17-13-33(43(39,40)19-8-7-18(30)41-19)9-10-34(17)20-31-11-15(12-32-20)21(36,22(24,25)26)23(27,28)29/h2-8,11-12,17,36H,9-10,13-14,30H2,1H3/t17-/m1/s1
InChIKeyJWDNUOWJRXVTGM-QGZVFWFLSA-N
XLogP2.78
TPSA150.03 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.67
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-4-(5-aminothiophen-2-yl)sulfonyl-1-[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-(5-aminothiophen-2-yl)sulfonyl-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-N-phenylmethanesulfonamide (CID 86670409) is N-[[(2R)-4-(5-aminothiophen-2-yl)sulfonyl-1-[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-(5-aminothiophen-2-yl)sulfonyl-1-[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-(5-aminothiophen-2-yl)sulfonyl-1-[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@H]1CN(S(=O)(=O)c2ccc(N)s2)CCN1c1ncc(C(O)(C(F)(F)F)C(F)(F)F)cn1)c1ccccc1.
What is the InChIKey of N-[[(2R)-4-(5-aminothiophen-2-yl)sulfonyl-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-N-phenylmethanesulfonamide?
The InChIKey is JWDNUOWJRXVTGM-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H24F6N6O5S3/c1-42(37,38)35(16-5-3-2-4-6-16)14-17-13-33(43(39,40)19-8-7-18(30)41-19)9-10-34(17)20-31-11-15(12-32-20)21(36,22(24,25)26)23(27,28)29/h2-8,11-12,17,36H,9-10,13-14,30H2,1H3/t17-/m1/s1.
What are the key properties of N-[[(2R)-4-(5-aminothiophen-2-yl)sulfonyl-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-N-phenylmethanesulfonamide?
N-[[(2R)-4-(5-aminothiophen-2-yl)sulfonyl-1-[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 674.67 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-4-(5-aminothiophen-2-yl)sulfonyl-1-[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 86670409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).