benzenesulfonamide;N-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide

C26H22F3N5O4S2 — CID 158179925

IUPACbenzenesulfonamide;N-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1.O=S(=O)(Nc1ccc(Cc2c[nH]c3ncccc23)cn1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H15F3N4O2S.C6H7NO2S/c21-20(22,23)15-4-6-16(7-5-15)30(28,29)27-18-8-3-13(11-25-18)10-14-12-26-19-17(14)2-1-9-24-19;7-10(8,9)6-4-2-1-3-5-6/h1-9,11-12H,10H2,(H,24,26)(H,25,27);1-5H,(H2,7,8,9)
InChIKeyFYLPIPOGGHHKCD-UHFFFAOYSA-N
MW589.62 g/mol
LogP4.70
Rot. Bonds6

About benzenesulfonamide;N-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide

benzenesulfonamide;N-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 158179925) has the molecular formula C26H22F3N5O4S2 and a molecular weight of 589.62 g/mol. Its IUPAC name is benzenesulfonamide;N-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Namebenzenesulfonamide;N-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID158179925
Molecular FormulaC26H22F3N5O4S2
Molecular Weight589.62 g/mol
Exact Mass589.11
IUPAC Namebenzenesulfonamide;N-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1.O=S(=O)(Nc1ccc(Cc2c[nH]c3ncccc23)cn1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H15F3N4O2S.C6H7NO2S/c21-20(22,23)15-4-6-16(7-5-15)30(28,29)27-18-8-3-13(11-25-18)10-14-12-26-19-17(14)2-1-9-24-19;7-10(8,9)6-4-2-1-3-5-6/h1-9,11-12H,10H2,(H,24,26)(H,25,27);1-5H,(H2,7,8,9)
InChIKeyFYLPIPOGGHHKCD-UHFFFAOYSA-N
XLogP4.70
TPSA147.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.62
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-(1H-pyrrolo(2,3-b)pyridin-3-ylmethyl)-N-((4-(trifluoromethyl)phenyl)methyl)pyridin-2-amine
CID 11545419
N-(1,1-Dioxidotetrahydro-2h-Thiopyran-4-Yl)-4-[2-(1-Methylethyl)-1h-Pyrrolo[2,3-B]pyridin-4-Yl]benzenesulfonamide
CID 59744451
N-[2-chloro-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyridin-3-yl]benzenesulphonamide
CID 23652981
N-methyl-3-[(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide
CID 70649109
N-[2-chloro-5-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]benzenesulfonamide
CID 141461671
Benzenesulfonamide, N-[2-chloro-5-[3-(4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-4-fluoro-
CID 145977475
N-(2-Aminoethyl)-5-{1h-Pyrrolo[2,3-B]pyridin-3-Yl}thiophene-2-Sulfonamide
CID 71581422
4-(3-pyridin-3-yl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)benzenesulfonamide
CID 134812697
N,N-dimethyl-4-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazo[1,2-b]pyridazin-3-yl]benzenesulfonamide
CID 118720611
N-[2-chloro-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]-2-fluorobenzenesulfonamide
CID 145966764
N-[2-chloro-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]benzenesulfonamide
CID 145973569
N-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide
CID 155553628

Frequently Asked Questions

What is the IUPAC name of benzenesulfonamide;N-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of benzenesulfonamide;N-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide (CID 158179925) is benzenesulfonamide;N-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for benzenesulfonamide;N-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for benzenesulfonamide;N-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide is NS(=O)(=O)c1ccccc1.O=S(=O)(Nc1ccc(Cc2c[nH]c3ncccc23)cn1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of benzenesulfonamide;N-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is FYLPIPOGGHHKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O2S.C6H7NO2S/c21-20(22,23)15-4-6-16(7-5-15)30(28,29)27-18-8-3-13(11-25-18)10-14-12-26-19-17(14)2-1-9-24-19;7-10(8,9)6-4-2-1-3-5-6/h1-9,11-12H,10H2,(H,24,26)(H,25,27);1-5H,(H2,7,8,9).
What are the key properties of benzenesulfonamide;N-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide?
benzenesulfonamide;N-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 589.62 g/mol, XLogP of 4.70, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonamide;N-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 158179925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).