N-benzyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid

C21H17F3N4O4S — CID 117078223

IUPACN-benzyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(NCc1ccccc1)c1ccc(-c2ncnc3[nH]ccc23)cc1
InChIInChI=1S/C19H16N4O2S.C2HF3O2/c24-26(25,23-12-14-4-2-1-3-5-14)16-8-6-15(7-9-16)18-17-10-11-20-19(17)22-13-21-18;3-2(4,5)1(6)7/h1-11,13,23H,12H2,(H,20,21,22);(H,6,7)
InChIKeyKIHOUSPDOJGIQL-UHFFFAOYSA-N
MW478.45 g/mol
LogP3.74
Rot. Bonds5

About N-benzyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid

N-benzyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 117078223) has the molecular formula C21H17F3N4O4S and a molecular weight of 478.45 g/mol. Its IUPAC name is N-benzyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-benzyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID117078223
Molecular FormulaC21H17F3N4O4S
Molecular Weight478.45 g/mol
Exact Mass478.09
IUPAC NameN-benzyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(NCc1ccccc1)c1ccc(-c2ncnc3[nH]ccc23)cc1
InChIInChI=1S/C19H16N4O2S.C2HF3O2/c24-26(25,23-12-14-4-2-1-3-5-14)16-8-6-15(7-9-16)18-17-10-11-20-19(17)22-13-21-18;3-2(4,5)1(6)7/h1-11,13,23H,12H2,(H,20,21,22);(H,6,7)
InChIKeyKIHOUSPDOJGIQL-UHFFFAOYSA-N
XLogP3.74
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.45
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-benzyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 117078223) is N-benzyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-benzyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-benzyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(NCc1ccccc1)c1ccc(-c2ncnc3[nH]ccc23)cc1.
What is the InChIKey of N-benzyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is KIHOUSPDOJGIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2S.C2HF3O2/c24-26(25,23-12-14-4-2-1-3-5-14)16-8-6-15(7-9-16)18-17-10-11-20-19(17)22-13-21-18;3-2(4,5)1(6)7/h1-11,13,23H,12H2,(H,20,21,22);(H,6,7).
What are the key properties of N-benzyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
N-benzyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 478.45 g/mol, XLogP of 3.74, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117078223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).