N-[(3R,3aR,6S,6aS)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2-cyanobenzenesulfonamide

C25H26N6O4S — CID 162810816

IUPACN-[(3R,3aR,6S,6aS)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2-cyanobenzenesulfonamide
SMILESCN(C)c1ccc(-c2ccnc(N[C@@H]3CO[C@@H]4[C@@H]3OC[C@@H]4NS(=O)(=O)c3ccccc3C#N)n2)cc1
InChIInChI=1S/C25H26N6O4S/c1-31(2)18-9-7-16(8-10-18)19-11-12-27-25(28-19)29-20-14-34-24-21(15-35-23(20)24)30-36(32,33)22-6-4-3-5-17(22)13-26/h3-12,20-21,23-24,30H,14-15H2,1-2H3,(H,27,28,29)/t20-,21+,23-,24+/m1/s1
InChIKeyLOOFYTUJWWDWRP-JSRBNTPPSA-N
MW506.59 g/mol
LogP2.01
Rot. Bonds7

About N-[(3R,3aR,6S,6aS)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2-cyanobenzenesulfonamide

N-[(3R,3aR,6S,6aS)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2-cyanobenzenesulfonamide (PubChem CID 162810816) has the molecular formula C25H26N6O4S and a molecular weight of 506.59 g/mol. Its IUPAC name is N-[(3R,3aR,6S,6aS)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2-cyanobenzenesulfonamide.

Molecular Properties

Compound NameN-[(3R,3aR,6S,6aS)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2-cyanobenzenesulfonamide
PubChem CID162810816
Molecular FormulaC25H26N6O4S
Molecular Weight506.59 g/mol
Exact Mass506.17
IUPAC NameN-[(3R,3aR,6S,6aS)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2-cyanobenzenesulfonamide
SMILESCN(C)c1ccc(-c2ccnc(N[C@@H]3CO[C@@H]4[C@@H]3OC[C@@H]4NS(=O)(=O)c3ccccc3C#N)n2)cc1
InChIInChI=1S/C25H26N6O4S/c1-31(2)18-9-7-16(8-10-18)19-11-12-27-25(28-19)29-20-14-34-24-21(15-35-23(20)24)30-36(32,33)22-6-4-3-5-17(22)13-26/h3-12,20-21,23-24,30H,14-15H2,1-2H3,(H,27,28,29)/t20-,21+,23-,24+/m1/s1
InChIKeyLOOFYTUJWWDWRP-JSRBNTPPSA-N
XLogP2.01
TPSA129.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.59
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[(3R,3aR,6S,6aS)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2-cyanobenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,3aR,6S,6aS)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2-cyanobenzenesulfonamide?
The IUPAC name of N-[(3R,3aR,6S,6aS)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2-cyanobenzenesulfonamide (CID 162810816) is N-[(3R,3aR,6S,6aS)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2-cyanobenzenesulfonamide.
What is the SMILES notation for N-[(3R,3aR,6S,6aS)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2-cyanobenzenesulfonamide?
The canonical SMILES for N-[(3R,3aR,6S,6aS)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2-cyanobenzenesulfonamide is CN(C)c1ccc(-c2ccnc(N[C@@H]3CO[C@@H]4[C@@H]3OC[C@@H]4NS(=O)(=O)c3ccccc3C#N)n2)cc1.
What is the InChIKey of N-[(3R,3aR,6S,6aS)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2-cyanobenzenesulfonamide?
The InChIKey is LOOFYTUJWWDWRP-JSRBNTPPSA-N. The full InChI is InChI=1S/C25H26N6O4S/c1-31(2)18-9-7-16(8-10-18)19-11-12-27-25(28-19)29-20-14-34-24-21(15-35-23(20)24)30-36(32,33)22-6-4-3-5-17(22)13-26/h3-12,20-21,23-24,30H,14-15H2,1-2H3,(H,27,28,29)/t20-,21+,23-,24+/m1/s1.
What are the key properties of N-[(3R,3aR,6S,6aS)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2-cyanobenzenesulfonamide?
N-[(3R,3aR,6S,6aS)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2-cyanobenzenesulfonamide has a molecular weight of 506.59 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,3aR,6S,6aS)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2-cyanobenzenesulfonamide is sourced from PubChem (CID 162810816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).