6-[[1-(benzenesulfonyl)indol-2-yl]methylsulfanyl]-N-(4-fluorophenyl)pyridine-3-carboxamide

C27H20FN3O3S2 — CID 46896683

IUPAC6-[[1-(benzenesulfonyl)indol-2-yl]methylsulfanyl]-N-(4-fluorophenyl)pyridine-3-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1ccc(SCc2cc3ccccc3n2S(=O)(=O)c2ccccc2)nc1
InChIInChI=1S/C27H20FN3O3S2/c28-21-11-13-22(14-12-21)30-27(32)20-10-15-26(29-17-20)35-18-23-16-19-6-4-5-9-25(19)31(23)36(33,34)24-7-2-1-3-8-24/h1-17H,18H2,(H,30,32)
InChIKeyKDJGTPDMGNBAPF-UHFFFAOYSA-N
MW517.61 g/mol
LogP5.96
Rot. Bonds7

About 6-[[1-(benzenesulfonyl)indol-2-yl]methylsulfanyl]-N-(4-fluorophenyl)pyridine-3-carboxamide

6-[[1-(benzenesulfonyl)indol-2-yl]methylsulfanyl]-N-(4-fluorophenyl)pyridine-3-carboxamide (PubChem CID 46896683) has the molecular formula C27H20FN3O3S2 and a molecular weight of 517.61 g/mol. Its IUPAC name is 6-[[1-(benzenesulfonyl)indol-2-yl]methylsulfanyl]-N-(4-fluorophenyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[[1-(benzenesulfonyl)indol-2-yl]methylsulfanyl]-N-(4-fluorophenyl)pyridine-3-carboxamide
PubChem CID46896683
Molecular FormulaC27H20FN3O3S2
Molecular Weight517.61 g/mol
Exact Mass517.09
IUPAC Name6-[[1-(benzenesulfonyl)indol-2-yl]methylsulfanyl]-N-(4-fluorophenyl)pyridine-3-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1ccc(SCc2cc3ccccc3n2S(=O)(=O)c2ccccc2)nc1
InChIInChI=1S/C27H20FN3O3S2/c28-21-11-13-22(14-12-21)30-27(32)20-10-15-26(29-17-20)35-18-23-16-19-6-4-5-9-25(19)31(23)36(33,34)24-7-2-1-3-8-24/h1-17H,18H2,(H,30,32)
InChIKeyKDJGTPDMGNBAPF-UHFFFAOYSA-N
XLogP5.96
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.61
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-fluorophenyl)-6-(2-phenoxyethylsulfanyl)pyridine-3-carboxamide
CID 46896585
N-(4-fluorophenyl)-6-[2-(N-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxamide
CID 15980915
6-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide
CID 91937266
N-(4-fluorophenyl)-6-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]pyridine-3-carboxamide
CID 46897731
6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide
CID 91937265
N-(4-fluorophenyl)-6-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfanyl]pyridine-3-carboxamide
CID 46897352
6-[2-(1-benzothiophen-5-yl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide
CID 91937301
6-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 46262434
6-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylsulfanyl)-N-(4-fluorophenyl)pyridine-3-carboxamide
CID 46896263
N-(4-fluorophenyl)-6-[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl]sulfanylpyridine-3-carboxamide
CID 91937305
N-(4-fluorophenyl)-6-[2-(4-morpholin-4-ylphenyl)-2-oxoethyl]sulfanylpyridine-3-carboxamide
CID 91937276
N-(4-fluorophenyl)-6-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethoxy)phenyl]methylsulfanyl]pyridine-3-carboxamide
CID 46896784

Frequently Asked Questions

What is the IUPAC name of 6-[[1-(benzenesulfonyl)indol-2-yl]methylsulfanyl]-N-(4-fluorophenyl)pyridine-3-carboxamide?
The IUPAC name of 6-[[1-(benzenesulfonyl)indol-2-yl]methylsulfanyl]-N-(4-fluorophenyl)pyridine-3-carboxamide (CID 46896683) is 6-[[1-(benzenesulfonyl)indol-2-yl]methylsulfanyl]-N-(4-fluorophenyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-[[1-(benzenesulfonyl)indol-2-yl]methylsulfanyl]-N-(4-fluorophenyl)pyridine-3-carboxamide?
The canonical SMILES for 6-[[1-(benzenesulfonyl)indol-2-yl]methylsulfanyl]-N-(4-fluorophenyl)pyridine-3-carboxamide is O=C(Nc1ccc(F)cc1)c1ccc(SCc2cc3ccccc3n2S(=O)(=O)c2ccccc2)nc1.
What is the InChIKey of 6-[[1-(benzenesulfonyl)indol-2-yl]methylsulfanyl]-N-(4-fluorophenyl)pyridine-3-carboxamide?
The InChIKey is KDJGTPDMGNBAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FN3O3S2/c28-21-11-13-22(14-12-21)30-27(32)20-10-15-26(29-17-20)35-18-23-16-19-6-4-5-9-25(19)31(23)36(33,34)24-7-2-1-3-8-24/h1-17H,18H2,(H,30,32).
What are the key properties of 6-[[1-(benzenesulfonyl)indol-2-yl]methylsulfanyl]-N-(4-fluorophenyl)pyridine-3-carboxamide?
6-[[1-(benzenesulfonyl)indol-2-yl]methylsulfanyl]-N-(4-fluorophenyl)pyridine-3-carboxamide has a molecular weight of 517.61 g/mol, XLogP of 5.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-(benzenesulfonyl)indol-2-yl]methylsulfanyl]-N-(4-fluorophenyl)pyridine-3-carboxamide is sourced from PubChem (CID 46896683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).