N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-3-[(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)sulfanyl]benzamide

C31H27FN4O3S2 — CID 24956664

IUPACN-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-3-[(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)sulfanyl]benzamide
SMILESO=C(NC1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1cccc(Sc2cnc3[nH]c(-c4ccccc4)cc3c2)c1
InChIInChI=1S/C31H27FN4O3S2/c32-24-9-11-28(12-10-24)41(38,39)36-15-13-25(14-16-36)34-31(37)22-7-4-8-26(17-22)40-27-18-23-19-29(35-30(23)33-20-27)21-5-2-1-3-6-21/h1-12,17-20,25H,13-16H2,(H,33,35)(H,34,37)
InChIKeyLBMPDGHZIJURMM-UHFFFAOYSA-N
MW586.71 g/mol
LogP6.10
Rot. Bonds7

About N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-3-[(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)sulfanyl]benzamide

N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-3-[(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)sulfanyl]benzamide (PubChem CID 24956664) has the molecular formula C31H27FN4O3S2 and a molecular weight of 586.71 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-3-[(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)sulfanyl]benzamide.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-3-[(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)sulfanyl]benzamide
PubChem CID24956664
Molecular FormulaC31H27FN4O3S2
Molecular Weight586.71 g/mol
Exact Mass586.15
IUPAC NameN-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-3-[(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)sulfanyl]benzamide
SMILESO=C(NC1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1cccc(Sc2cnc3[nH]c(-c4ccccc4)cc3c2)c1
InChIInChI=1S/C31H27FN4O3S2/c32-24-9-11-28(12-10-24)41(38,39)36-15-13-25(14-16-36)34-31(37)22-7-4-8-26(17-22)40-27-18-23-19-29(35-30(23)33-20-27)21-5-2-1-3-6-21/h1-12,17-20,25H,13-16H2,(H,33,35)(H,34,37)
InChIKeyLBMPDGHZIJURMM-UHFFFAOYSA-N
XLogP6.10
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.71
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-3-[(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)sulfanyl]benzamide?
The IUPAC name of N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-3-[(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)sulfanyl]benzamide (CID 24956664) is N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-3-[(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)sulfanyl]benzamide.
What is the SMILES notation for N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-3-[(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)sulfanyl]benzamide?
The canonical SMILES for N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-3-[(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)sulfanyl]benzamide is O=C(NC1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1cccc(Sc2cnc3[nH]c(-c4ccccc4)cc3c2)c1.
What is the InChIKey of N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-3-[(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)sulfanyl]benzamide?
The InChIKey is LBMPDGHZIJURMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN4O3S2/c32-24-9-11-28(12-10-24)41(38,39)36-15-13-25(14-16-36)34-31(37)22-7-4-8-26(17-22)40-27-18-23-19-29(35-30(23)33-20-27)21-5-2-1-3-6-21/h1-12,17-20,25H,13-16H2,(H,33,35)(H,34,37).
What are the key properties of N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-3-[(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)sulfanyl]benzamide?
N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-3-[(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)sulfanyl]benzamide has a molecular weight of 586.71 g/mol, XLogP of 6.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-3-[(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)sulfanyl]benzamide is sourced from PubChem (CID 24956664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).